2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine

C14H12IN3O2S — CID 65477729

IUPAC2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)Cc3ccc(I)cc3)[nH]c2c1
InChIInChI=1S/C14H12IN3O2S/c15-10-3-1-9(2-4-10)8-21(19,20)14-17-12-6-5-11(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18)
InChIKeyHXAJVCLQVKGATD-UHFFFAOYSA-N
MW413.24 g/mol
LogP2.72
Rot. Bonds3

About 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine

2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine (PubChem CID 65477729) has the molecular formula C14H12IN3O2S and a molecular weight of 413.24 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
PubChem CID65477729
Molecular FormulaC14H12IN3O2S
Molecular Weight413.24 g/mol
Exact Mass412.97
IUPAC Name2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)Cc3ccc(I)cc3)[nH]c2c1
InChIInChI=1S/C14H12IN3O2S/c15-10-3-1-9(2-4-10)8-21(19,20)14-17-12-6-5-11(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18)
InChIKeyHXAJVCLQVKGATD-UHFFFAOYSA-N
XLogP2.72
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 61367818
2-(cyclopropylmethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368397
2-(2-pyridin-4-ylethylsulfonyl)-3H-benzimidazol-5-amine
CID 61368777
2-(2-methylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 62105341
2-(3,3-dimethylbutylsulfonyl)-3H-benzimidazol-5-amine
CID 61481241
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
CID 61368965
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
2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
CID 61493024
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N-cyclopropyl-N-methylacetamide
CID 61489004
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-N,N-dimethylpropanamide
CID 61367440

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine (CID 65477729) is 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(S(=O)(=O)Cc3ccc(I)cc3)[nH]c2c1.
What is the InChIKey of 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine?
The InChIKey is HXAJVCLQVKGATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O2S/c15-10-3-1-9(2-4-10)8-21(19,20)14-17-12-6-5-11(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18).
What are the key properties of 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine?
2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine has a molecular weight of 413.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 65477729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).