2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine

C13H19N3O2S — CID 61481241

IUPAC2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
SMILESCC(C)(C)CCS(=O)(=O)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H19N3O2S/c1-13(2,3)6-7-19(17,18)12-15-10-5-4-9(14)8-11(10)16-12/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyMQXXNSXFEWGCSQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.36
Rot. Bonds3

About 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine

2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine (PubChem CID 61481241) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
PubChem CID61481241
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
SMILESCC(C)(C)CCS(=O)(=O)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C13H19N3O2S/c1-13(2,3)6-7-19(17,18)12-15-10-5-4-9(14)8-11(10)16-12/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyMQXXNSXFEWGCSQ-UHFFFAOYSA-N
XLogP2.36
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.36
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-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368777
2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 62105341
2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368397
2-(2-pyrazol-1-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61494710
2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 65477729
2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
CID 61493024
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61369726
2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine
CID 54958098
2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 61367818
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-carbamoylacetamide
CID 61368394
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-cyclopropyl-N-methylacetamide
CID 61489004

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine (CID 61481241) is 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine is CC(C)(C)CCS(=O)(=O)c1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine?
The InChIKey is MQXXNSXFEWGCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(2,3)6-7-19(17,18)12-15-10-5-4-9(14)8-11(10)16-12/h4-5,8H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine?
2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine has a molecular weight of 281.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 61481241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).