N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide

C12H17N3O4S2 — CID 123698941

IUPACN-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(S(C)(=O)=O)[nH]c2c1
InChIInChI=1S/C12H17N3O4S2/c1-3-4-7-13-21(18,19)9-5-6-10-11(8-9)15-12(14-10)20(2,16)17/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyHLFIBXJFFDKWCQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.04
Rot. Bonds6

About N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide

N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide (PubChem CID 123698941) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide
PubChem CID123698941
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC NameN-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(S(C)(=O)=O)[nH]c2c1
InChIInChI=1S/C12H17N3O4S2/c1-3-4-7-13-21(18,19)9-5-6-10-11(8-9)15-12(14-10)20(2,16)17/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyHLFIBXJFFDKWCQ-UHFFFAOYSA-N
XLogP1.04
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 122174787
N-[3-(dimethylamino)propyl]-2-methyl-3H-benzimidazole-5-sulfonamide
CID 110760105
2-amino-N-butylquinoline-6-sulfonamide
CID 62148529
N-butyl-1,3-benzoxazole-6-sulfonamide
CID 110759607
N-butyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760630
N-(4-acetylphenyl)-2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
CID 2388067
2-methyl-N-(3-methylbutyl)-3H-benzimidazole-5-sulfonamide
CID 110760149
N-[2-(dimethylamino)ethyl]-2-methyl-3H-benzimidazole-5-sulfonamide
CID 110760103
N-butyl-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
CID 2108766
N-butyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-3H-benzimidazole-5-sulfonamide
CID 2088087
N-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3H-benzimidazole-5-sulfonamide
CID 2461509
N-nonylnaphthalene-2-sulfonamide
CID 19681387

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide (CID 123698941) is N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide is CCCCNS(=O)(=O)c1ccc2nc(S(C)(=O)=O)[nH]c2c1.
What is the InChIKey of N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is HLFIBXJFFDKWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-3-4-7-13-21(18,19)9-5-6-10-11(8-9)15-12(14-10)20(2,16)17/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide?
N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 331.42 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methylsulfonyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 123698941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).