2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine

C14H14N4O2S — CID 61368777

IUPAC2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)CCc3ccncc3)[nH]c2c1
InChIInChI=1S/C14H14N4O2S/c15-11-1-2-12-13(9-11)18-14(17-12)21(19,20)8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8,15H2,(H,17,18)
InChIKeyDNAJVALKSLPIBA-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.56
Rot. Bonds4

About 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine

2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine (PubChem CID 61368777) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
PubChem CID61368777
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)CCc3ccncc3)[nH]c2c1
InChIInChI=1S/C14H14N4O2S/c15-11-1-2-12-13(9-11)18-14(17-12)21(19,20)8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8,15H2,(H,17,18)
InChIKeyDNAJVALKSLPIBA-UHFFFAOYSA-N
XLogP1.56
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 61481241
2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61494710
2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
CID 61493024
2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368397
2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 65477729
2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 62105341
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-methyl-N-propan-2-ylacetamide
CID 61369726
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
CID 61368965
3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline
CID 61367659
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-cyclopropyl-N-methylacetamide
CID 61489004

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine (CID 61368777) is 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine is Nc1ccc2nc(S(=O)(=O)CCc3ccncc3)[nH]c2c1.
What is the InChIKey of 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine?
The InChIKey is DNAJVALKSLPIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c15-11-1-2-12-13(9-11)18-14(17-12)21(19,20)8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8,15H2,(H,17,18).
What are the key properties of 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine?
2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine has a molecular weight of 302.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 61368777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).