N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide

C19H22N4O4S2 — CID 41153080

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H22N4O4S2/c1-27-17-8-7-12(29(20,25)26)11-13(17)19(24)23-16(9-10-28-2)18-21-14-5-3-4-6-15(14)22-18/h3-8,11,16H,9-10H2,1-2H3,(H,21,22)(H,23,24)(H2,20,25,26)/t16-/m0/s1
InChIKeyNLSLYVSIWCQSOK-INIZCTEOSA-N
MW434.54 g/mol
LogP2.44
Rot. Bonds8

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide (PubChem CID 41153080) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide
PubChem CID41153080
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H22N4O4S2/c1-27-17-8-7-12(29(20,25)26)11-13(17)19(24)23-16(9-10-28-2)18-21-14-5-3-4-6-15(14)22-18/h3-8,11,16H,9-10H2,1-2H3,(H,21,22)(H,23,24)(H2,20,25,26)/t16-/m0/s1
InChIKeyNLSLYVSIWCQSOK-INIZCTEOSA-N
XLogP2.44
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 40652385
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 75489715
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
N-(1H-benzimidazol-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide
CID 77090238
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 46560894
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(methanesulfonamido)benzamide
CID 46560881
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-1,3-benzodioxole-5-carboxamide
CID 17406192
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-ethylbenzamide
CID 4807139
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 42883730

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide (CID 41153080) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide is COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide?
The InChIKey is NLSLYVSIWCQSOK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-27-17-8-7-12(29(20,25)26)11-13(17)19(24)23-16(9-10-28-2)18-21-14-5-3-4-6-15(14)22-18/h3-8,11,16H,9-10H2,1-2H3,(H,21,22)(H,23,24)(H2,20,25,26)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide has a molecular weight of 434.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-methoxy-5-sulfamoylbenzamide is sourced from PubChem (CID 41153080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).