3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

C23H27N7O3S — CID 40795400

IUPAC3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCCCn1c(CCC(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H27N7O3S/c1-3-12-29-21-9-8-19(34(24,32)33)13-20(21)28-22(29)10-11-23(31)27-16(2)17-4-6-18(7-5-17)30-15-25-14-26-30/h4-9,13-16H,3,10-12H2,1-2H3,(H,27,31)(H2,24,32,33)/t16-/m0/s1
InChIKeyDSGIMZRYSSBIMI-INIZCTEOSA-N
MW481.58 g/mol
LogP2.48
Rot. Bonds9

About 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (PubChem CID 40795400) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
PubChem CID40795400
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
IUPAC Name3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCCCn1c(CCC(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H27N7O3S/c1-3-12-29-21-9-8-19(34(24,32)33)13-20(21)28-22(29)10-11-23(31)27-16(2)17-4-6-18(7-5-17)30-15-25-14-26-30/h4-9,13-16H,3,10-12H2,1-2H3,(H,27,31)(H2,24,32,33)/t16-/m0/s1
InChIKeyDSGIMZRYSSBIMI-INIZCTEOSA-N
XLogP2.48
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 25339222
N-(1-phenylethyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24539843
N-(2-methylpropyl)-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24537181
3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 24545524
N-[(2R)-6-methylheptan-2-yl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 32648596
N-[1-(4-methoxyphenyl)propyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24547672
N-[(2S)-butan-2-yl]-3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]propanamide
CID 34674284
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 42987416
N-[(4-methylphenyl)methyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24536739
N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 25330750
N-[1-(4-chlorophenyl)ethyl]-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 112761351
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55731987

Frequently Asked Questions

What is the IUPAC name of 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (CID 40795400) is 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is CCCn1c(CCC(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The InChIKey is DSGIMZRYSSBIMI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N7O3S/c1-3-12-29-21-9-8-19(34(24,32)33)13-20(21)28-22(29)10-11-23(31)27-16(2)17-4-6-18(7-5-17)30-15-25-14-26-30/h4-9,13-16H,3,10-12H2,1-2H3,(H,27,31)(H2,24,32,33)/t16-/m0/s1.
What are the key properties of 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide has a molecular weight of 481.58 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 40795400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).