2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane

C32H49N7O6S2 — CID 159524369

IUPAC2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane
SMILESC.CCCCCCCS(=O)(=O)Cc1nc2c(C(N)=O)cccc2[nH]1.CCCCNCCS(=O)(=O)Cc1nc2c(C(N)=O)cccc2[nH]1
InChIInChI=1S/C16H23N3O3S.C15H22N4O3S.CH4/c1-2-3-4-5-6-10-23(21,22)11-14-18-13-9-7-8-12(16(17)20)15(13)19-14;1-2-3-7-17-8-9-23(21,22)10-13-18-12-6-4-5-11(15(16)20)14(12)19-13;/h7-9H,2-6,10-11H2,1H3,(H2,17,20)(H,18,19);4-6,17H,2-3,7-10H2,1H3,(H2,16,20)(H,18,19);1H4
InChIKeyMCEYKNQLJILAEV-UHFFFAOYSA-N
MW691.92 g/mol
LogP4.15
Rot. Bonds18

About 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane

2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane (PubChem CID 159524369) has the molecular formula C32H49N7O6S2 and a molecular weight of 691.92 g/mol. Its IUPAC name is 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane.

Molecular Properties

Compound Name2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane
PubChem CID159524369
Molecular FormulaC32H49N7O6S2
Molecular Weight691.92 g/mol
Exact Mass691.32
IUPAC Name2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane
SMILESC.CCCCCCCS(=O)(=O)Cc1nc2c(C(N)=O)cccc2[nH]1.CCCCNCCS(=O)(=O)Cc1nc2c(C(N)=O)cccc2[nH]1
InChIInChI=1S/C16H23N3O3S.C15H22N4O3S.CH4/c1-2-3-4-5-6-10-23(21,22)11-14-18-13-9-7-8-12(16(17)20)15(13)19-14;1-2-3-7-17-8-9-23(21,22)10-13-18-12-6-4-5-11(15(16)20)14(12)19-13;/h7-9H,2-6,10-11H2,1H3,(H2,17,20)(H,18,19);4-6,17H,2-3,7-10H2,1H3,(H2,16,20)(H,18,19);1H4
InChIKeyMCEYKNQLJILAEV-UHFFFAOYSA-N
XLogP4.15
TPSA223.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.92
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Veliparib
CID 11960529
2-[(2s)-2-Methylpyrrolidin-2-Yl]-1h-Benzimidazole-7-Carboxamide
CID 11842604
2-(1,3-dimethylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190749
(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo(d)imidazole-4-carboxamide dihydrochloride
CID 45480520
2-(2-methyl-2-pyrrolidinyl)-1H-benzimidazole-4-carboxamide
CID 11960528
2-(1,2-dimethylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960530
2-[2-methyl-1-(propan-2-yl)pyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 11960533
2-(1-cyclobutyl-2-methylpyrrolidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960630
2-(3-methylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960631
2-[3-methyl-1-(propan-2-yl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 11960635
2-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-1,3-benzodiazole-4-carboxamide
CID 11960733
2-(2-methylpiperidin-2-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 11960919

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane?
The IUPAC name of 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane (CID 159524369) is 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane.
What is the SMILES notation for 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane?
The canonical SMILES for 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane is C.CCCCCCCS(=O)(=O)Cc1nc2c(C(N)=O)cccc2[nH]1.CCCCNCCS(=O)(=O)Cc1nc2c(C(N)=O)cccc2[nH]1.
What is the InChIKey of 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane?
The InChIKey is MCEYKNQLJILAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.C15H22N4O3S.CH4/c1-2-3-4-5-6-10-23(21,22)11-14-18-13-9-7-8-12(16(17)20)15(13)19-14;1-2-3-7-17-8-9-23(21,22)10-13-18-12-6-4-5-11(15(16)20)14(12)19-13;/h7-9H,2-6,10-11H2,1H3,(H2,17,20)(H,18,19);4-6,17H,2-3,7-10H2,1H3,(H2,16,20)(H,18,19);1H4.
What are the key properties of 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane?
2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane has a molecular weight of 691.92 g/mol, XLogP of 4.15, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)ethylsulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-(heptylsulfonylmethyl)-1H-benzimidazole-4-carboxamide;methane is sourced from PubChem (CID 159524369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).