N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide

C20H31N5O3S — CID 53064146

IUPACN-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)ncn2CCC(=O)NCCN1CCCCCC1
InChIInChI=1S/C20H31N5O3S/c1-23(2)29(27,28)17-7-8-19-18(15-17)22-16-25(19)13-9-20(26)21-10-14-24-11-5-3-4-6-12-24/h7-8,15-16H,3-6,9-14H2,1-2H3,(H,21,26)
InChIKeyJMSNGNWTEARVGP-UHFFFAOYSA-N
MW421.57 g/mol
LogP1.67
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide

N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide (PubChem CID 53064146) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
PubChem CID53064146
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)ncn2CCC(=O)NCCN1CCCCCC1
InChIInChI=1S/C20H31N5O3S/c1-23(2)29(27,28)17-7-8-19-18(15-17)22-16-25(19)13-9-20(26)21-10-14-24-11-5-3-4-6-12-24/h7-8,15-16H,3-6,9-14H2,1-2H3,(H,21,26)
InChIKeyJMSNGNWTEARVGP-UHFFFAOYSA-N
XLogP1.67
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxypropyl)-3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064294
N-(4-acetylphenyl)-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064107
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 53077736
ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate
CID 53064133
N-(2,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064134
3-[5-(diethylsulfamoyl)benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 53064197
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 30534455
3-[5-(diethylsulfamoyl)benzimidazol-1-yl]-N-(3,5-dimethoxyphenyl)propanamide
CID 53064189
N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064017
N-(3-fluorophenyl)-3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064265
N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064059
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 50777025

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide (CID 53064146) is N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide is CN(C)S(=O)(=O)c1ccc2c(c1)ncn2CCC(=O)NCCN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide?
The InChIKey is JMSNGNWTEARVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-23(2)29(27,28)17-7-8-19-18(15-17)22-16-25(19)13-9-20(26)21-10-14-24-11-5-3-4-6-12-24/h7-8,15-16H,3-6,9-14H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide?
N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide has a molecular weight of 421.57 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide is sourced from PubChem (CID 53064146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).