2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine

C12H17N3O2S — CID 62105341

IUPAC2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
SMILESCCC(C)CS(=O)(=O)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H17N3O2S/c1-3-8(2)7-18(16,17)12-14-10-5-4-9(13)6-11(10)15-12/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyLBCKXIYROZVNCZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.96
Rot. Bonds4

About 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine

2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine (PubChem CID 62105341) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
PubChem CID62105341
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
SMILESCCC(C)CS(=O)(=O)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H17N3O2S/c1-3-8(2)7-18(16,17)12-14-10-5-4-9(13)6-11(10)15-12/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyLBCKXIYROZVNCZ-UHFFFAOYSA-N
XLogP1.96
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61369726
2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 61481241
2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368397
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N,N-dimethylpropanamide
CID 61367440
2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 65477729
2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368777
2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61494710
2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 61367818
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-carbamoylacetamide
CID 61368394
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-cyclopropyl-N-methylacetamide
CID 61489004
2-[2-(2-methylbutylsulfinyl)ethyl]-3H-benzimidazol-5-amine
CID 107753815
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
CID 61368965

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine (CID 62105341) is 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine is CCC(C)CS(=O)(=O)c1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine?
The InChIKey is LBCKXIYROZVNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-8(2)7-18(16,17)12-14-10-5-4-9(13)6-11(10)15-12/h4-6,8H,3,7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine?
2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine has a molecular weight of 267.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 62105341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).