1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide

C19H29N3O3S2 — CID 42981982

IUPAC1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide
SMILESCCCCn1c(SCC2CCCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H29N3O3S2/c1-4-5-11-22-18-10-9-16(27(23,24)21(2)3)13-17(18)20-19(22)26-14-15-8-6-7-12-25-15/h9-10,13,15H,4-8,11-12,14H2,1-3H3
InChIKeyHKZFDICHADEVOA-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.75
Rot. Bonds8

About 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide

1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide (PubChem CID 42981982) has the molecular formula C19H29N3O3S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide
PubChem CID42981982
Molecular FormulaC19H29N3O3S2
Molecular Weight411.59 g/mol
Exact Mass411.17
IUPAC Name1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide
SMILESCCCCn1c(SCC2CCCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H29N3O3S2/c1-4-5-11-22-18-10-9-16(27(23,24)21(2)3)13-17(18)20-19(22)26-14-15-8-6-7-12-25-15/h9-10,13,15H,4-8,11-12,14H2,1-3H3
InChIKeyHKZFDICHADEVOA-UHFFFAOYSA-N
XLogP3.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-N,N-dimethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]benzimidazole-5-sulfonamide
CID 42947957
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 42374829
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4193265
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 41317992
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46098001
1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 166189984
N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 98394549
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097892
N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818786
1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 60543594
1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7897202
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40590464

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide (CID 42981982) is 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide is CCCCn1c(SCC2CCCCO2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide?
The InChIKey is HKZFDICHADEVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S2/c1-4-5-11-22-18-10-9-16(27(23,24)21(2)3)13-17(18)20-19(22)26-14-15-8-6-7-12-25-15/h9-10,13,15H,4-8,11-12,14H2,1-3H3.
What are the key properties of 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide?
1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide has a molecular weight of 411.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 42981982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).