2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone

C13H16N4O3S — CID 61368965

IUPAC2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
SMILESNc1ccc2nc(S(=O)(=O)CC(=O)N3CCCC3)[nH]c2c1
InChIInChI=1S/C13H16N4O3S/c14-9-3-4-10-11(7-9)16-13(15-10)21(19,20)8-12(18)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8,14H2,(H,15,16)
InChIKeyWRSCZHGGWADALI-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.54
Rot. Bonds3

About 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone

2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone (PubChem CID 61368965) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
PubChem CID61368965
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
SMILESNc1ccc2nc(S(=O)(=O)CC(=O)N3CCCC3)[nH]c2c1
InChIInChI=1S/C13H16N4O3S/c14-9-3-4-10-11(7-9)16-13(15-10)21(19,20)8-12(18)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8,14H2,(H,15,16)
InChIKeyWRSCZHGGWADALI-UHFFFAOYSA-N
XLogP0.54
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.54
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-[(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]-N-cyclopropyl-N-methylacetamide
CID 61489004
2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368397
2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 65477729
2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 61481241
2-(4-amino-2-fluorophenyl)sulfonyl-1-(azepan-1-yl)ethanone
CID 81185010
2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 62105341
2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 61367818
2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368777
1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 115979938
2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61494710

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone (CID 61368965) is 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone is Nc1ccc2nc(S(=O)(=O)CC(=O)N3CCCC3)[nH]c2c1.
What is the InChIKey of 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is WRSCZHGGWADALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c14-9-3-4-10-11(7-9)16-13(15-10)21(19,20)8-12(18)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8,14H2,(H,15,16).
What are the key properties of 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone?
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 308.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 61368965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).