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Molecule
Sivelestat
CAS: 127373-66-4 · C20H22N2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127373-66-4
- Molecular Formula
- C20H22N2O7S
- Molecular Mass
- 434.47 g/mol
Identifiers
CAS Registry Number
127373-66-4
SMILES
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(O)=NCC(=O)O)cc1
InChI Key
BTGNGJJLZOIYID-UHFFFAOYSA-N
InChI
InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
Names and Synonyms
- Sivelestat Synonym
- Propanoic acid, 2,2-dimethyl-, 4-[[[2-[[(carboxymethyl)amino]carbonyl]phenyl]amino]sulfonyl]phenyl ester Synonym
- Glycine, N-[2-[[[4-(2,2-dimethyl-1-oxopropoxy)phenyl]sulfonyl]amino]benzoyl]- Synonym
- ONO 5046 Synonym
- EI 546 Synonym
- Sivelestat Synonym
- LY 544349 Synonym
- 2-(2-(4-(Pivaloyloxy)phenylsulfonamido)benzamido)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.47 g/mol | CAS Common Chemistry |
| 434.47000000000014 g/mol | RDKit | |
| 434.463 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=CC=CC1NS(=O)(=O)C2=CC=C(OC(=O)C(C)(C)C)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=BTGNGJJLZOIYID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-217 °C | CAS Common Chemistry |
| Name | Sivelestat | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 142.35999999999999 Ų | RDKit |
| 142.36 Ų | RDKit | |
| LogP | 2.828100000000001 | RDKit |
| 2.8281 | RDKit | |
| Molar Refractivity | 110.45110000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 434.11477204399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 434.47 g/mol. Edit any field — others recompute live.
