2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide

C13H17N3O3S2 — CID 40657918

IUPAC2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCC(C)=O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C13H17N3O3S2/c1-3-6-16-12-5-4-10(21(14,18)19)7-11(12)15-13(16)20-8-9(2)17/h4-5,7H,3,6,8H2,1-2H3,(H2,14,18,19)
InChIKeyAVARYELPEZOSMI-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.77
Rot. Bonds6

About 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide

2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide (PubChem CID 40657918) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
PubChem CID40657918
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCC(C)=O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C13H17N3O3S2/c1-3-6-16-12-5-4-10(21(14,18)19)7-11(12)15-13(16)20-8-9(2)17/h4-5,7H,3,6,8H2,1-2H3,(H2,14,18,19)
InChIKeyAVARYELPEZOSMI-UHFFFAOYSA-N
XLogP1.77
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
CID 40743311
N-ethyl-N-phenyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 30799052
N-cyclohexyl-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 46806531
2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798737
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 40685357
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 134012414
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798711
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 30798940

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide (CID 40657918) is 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide is CCCn1c(SCC(C)=O)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is AVARYELPEZOSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-3-6-16-12-5-4-10(21(14,18)19)7-11(12)15-13(16)20-8-9(2)17/h4-5,7H,3,6,8H2,1-2H3,(H2,14,18,19).
What are the key properties of 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide?
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 327.43 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 40657918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).