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Molecule
Clopamide
CAS: 636-54-4 · C14H20ClN3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 636-54-4
- Molecular Formula
- C14H20ClN3O3S
- Molecular Mass
- 345.85 g/mol
Identifiers
CAS Registry Number
636-54-4
SMILES
C[C@@H]1CCC[C@H](C)N1N=C(O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChI Key
LBXHRAWDUMTPSE-AOOOYVTPNA-N
InChI
InChI=1/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+
Names and Synonyms
- Clopamide Common Name
- Benzamide, 3-(aminosulfonyl)-4-chloro-N-[(2R,6S)-2,6-dimethyl-1-piperidinyl]-, rel- Synonym
- Benzamide, 4-chloro-N-(2,6-dimethylpiperidino)-3-sulfamoyl-, cis- Synonym
- Benzamide, 3-(aminosulfonyl)-4-chloro-N-(2,6-dimethyl-1-piperidinyl)-, cis- Synonym
- rel-3-(Aminosulfonyl)-4-chloro-N-[(2R,6S)-2,6-dimethyl-1-piperidinyl]benzamide Synonym
- 4-Chloro-N-(cis-2,6-dimethylpiperidino)-3-sulfamoylbenzamide Synonym
- N-(cis-2′,6′-Dimethyl-1′-piperidyl)-3-sulfamyl-4-chlorobenzamide Synonym
- Brinaldix Synonym
- Chlosudimeprimyl Synonym
- Clopamide Synonym
- Clopamidum Synonym
- Adurix Synonym
- Aquex Synonym
- DT 327 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.85 g/mol | CAS Common Chemistry |
| 345.8520000000001 g/mol | RDKit | |
| 345.852 g/mol | RDKit | |
| 345.842 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NN1C(C)CCCC1C)C2=CC=C(Cl)C(=C2)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21)/t9-,10+ | CAS Common Chemistry |
| InChI Key | InChIKey=LBXHRAWDUMTPSE-AOOOYVTPNA-N | CAS Common Chemistry |
| Name | Clopamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.98999999999998 Ų | RDKit |
| 95.99 Ų | RDKit | |
| LogP | 2.4699 | RDKit |
| Molar Refractivity | 86.60500000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 345.09139017999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 345.85 g/mol. Edit any field — others recompute live.
