N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide

C26H35N3O3S2 — CID 46096459

IUPACN-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(OCC)cc1)n2C1CCCC1
InChIInChI=1S/C26H35N3O3S2/c1-4-6-17-28(3)34(30,31)23-15-16-25-24(18-23)27-26(29(25)21-9-7-8-10-21)33-19-20-11-13-22(14-12-20)32-5-2/h11-16,18,21H,4-10,17,19H2,1-3H3
InChIKeyYOCWVVIKPUPMLI-UHFFFAOYSA-N
MW501.72 g/mol
LogP6.26
Rot. Bonds11

About N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide

N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide (PubChem CID 46096459) has the molecular formula C26H35N3O3S2 and a molecular weight of 501.72 g/mol. Its IUPAC name is N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide
PubChem CID46096459
Molecular FormulaC26H35N3O3S2
Molecular Weight501.72 g/mol
Exact Mass501.21
IUPAC NameN-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(OCC)cc1)n2C1CCCC1
InChIInChI=1S/C26H35N3O3S2/c1-4-6-17-28(3)34(30,31)23-15-16-25-24(18-23)27-26(29(25)21-9-7-8-10-21)33-19-20-11-13-22(14-12-20)32-5-2/h11-16,18,21H,4-10,17,19H2,1-3H3
InChIKeyYOCWVVIKPUPMLI-UHFFFAOYSA-N
XLogP6.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide?
The IUPAC name of N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide (CID 46096459) is N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide.
What is the SMILES notation for N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide?
The canonical SMILES for N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide is CCCCN(C)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(OCC)cc1)n2C1CCCC1.
What is the InChIKey of N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide?
The InChIKey is YOCWVVIKPUPMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S2/c1-4-6-17-28(3)34(30,31)23-15-16-25-24(18-23)27-26(29(25)21-9-7-8-10-21)33-19-20-11-13-22(14-12-20)32-5-2/h11-16,18,21H,4-10,17,19H2,1-3H3.
What are the key properties of N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide?
N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide has a molecular weight of 501.72 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 46096459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).