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Lafutidine
CAS: 118288-08-7 | C22H29N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118288-08-7
Molecular Formula:
C22H29N3O4S
Molecular Mass:
431.56 g/mol
Names and Synonyms:
Lafutidine
Acetamide, 2-[(2-furanylmethyl)sulfinyl]-N-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-, (+)-
Acetamide, 2-[(2-furanylmethyl)sulfinyl]-N-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-, (Z)-(+)-
Acetamide, 2-[(2-furanylmethyl)sulfinyl]-N-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-, (+)-
(+)-2-[(2-Furanylmethyl)sulfinyl]-N-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]acetamide
FRG 8813
Laflutidine
(+)-2-(Furfurylsulfinyl)-N-[(Z)-4-[[4-(piperidinomethyl)-2-pyridyl]oxy]-2-butenyl]acetamide
(+)-Lafutidine
Lafutidine
Stogar
Protecadin
Lafukem
Identifiers:
SMILES:
O=S(CC(O)=NC/C=CCOc1cc(CN2CCCCC2)ccn1)Cc1ccco1
InChI:
InChI=1/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 431.56 g/mol | CAS Common Chemistry |
| 431.5580000000003 g/mol | RDKit | |
| 431.187877408 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=CCOC1=NC=CC(=C1)CN2CCCCC2)CS(=O)CC=3OC=CC3 | CAS Common Chemistry |
| InChI | InChI=1/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- | CAS Common Chemistry |
| InChI Key | InChIKey=KMZQAVXSMUKBPD-DJWKRKHSNA-N | CAS Common Chemistry |
| Name | Lafutidine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.16000000000001 Ų | RDKit |
| LogP | 3.5009000000000023 | RDKit |
| Molar Refractivity | 118.35220000000004 | RDKit |
