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

C11H13N3O2S — CID 61368397

IUPAC2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)CC3CC3)[nH]c2c1
InChIInChI=1S/C11H13N3O2S/c12-8-3-4-9-10(5-8)14-11(13-9)17(15,16)6-7-1-2-7/h3-5,7H,1-2,6,12H2,(H,13,14)
InChIKeyZSIFTORASYUNOZ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.33
Rot. Bonds3

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

2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine (PubChem CID 61368397) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
PubChem CID61368397
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)CC3CC3)[nH]c2c1
InChIInChI=1S/C11H13N3O2S/c12-8-3-4-9-10(5-8)14-11(13-9)17(15,16)6-7-1-2-7/h3-5,7H,1-2,6,12H2,(H,13,14)
InChIKeyZSIFTORASYUNOZ-UHFFFAOYSA-N
XLogP1.33
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.33
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-cyclopropyl-N-methylacetamide
CID 61489004
2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 61481241
2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 62105341
2-(2-ethylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine
CID 63862217
2-(4-methylcyclohexyl)sulfonyl-3H-benzimidazol-5-amine
CID 64775073
2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 65477729
2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368777
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
CID 61368965
2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 61367818
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-carbamoylacetamide
CID 61368394
2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61494710
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61369726

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine (CID 61368397) is 2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine is Nc1ccc2nc(S(=O)(=O)CC3CC3)[nH]c2c1.
What is the InChIKey of 2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine?
The InChIKey is ZSIFTORASYUNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-8-3-4-9-10(5-8)14-11(13-9)17(15,16)6-7-1-2-7/h3-5,7H,1-2,6,12H2,(H,13,14).
What are the key properties of 2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine?
2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine has a molecular weight of 251.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 61368397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).