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

C14H12ClN3O2S — CID 61367818

IUPAC2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)Cc3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C14H12ClN3O2S/c15-11-4-2-1-3-9(11)8-21(19,20)14-17-12-6-5-10(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18)
InChIKeyOVLBYEGTMOJNKI-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.77
Rot. Bonds3

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

2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine (PubChem CID 61367818) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
PubChem CID61367818
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)(=O)Cc3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C14H12ClN3O2S/c15-11-4-2-1-3-9(11)8-21(19,20)14-17-12-6-5-10(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18)
InChIKeyOVLBYEGTMOJNKI-UHFFFAOYSA-N
XLogP2.77
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine (CID 61367818) is 2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(S(=O)(=O)Cc3ccccc3Cl)[nH]c2c1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine?
The InChIKey is OVLBYEGTMOJNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-11-4-2-1-3-9(11)8-21(19,20)14-17-12-6-5-10(16)7-13(12)18-14/h1-7H,8,16H2,(H,17,18).
What are the key properties of 2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine?
2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine has a molecular weight of 321.79 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 61367818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).