5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline

C14H12ClN3O2S — CID 62069000

IUPAC5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3N)[nH]c2c1
InChIInChI=1S/C14H12ClN3O2S/c1-21(19,20)9-3-5-12-13(7-9)18-14(17-12)10-4-2-8(15)6-11(10)16/h2-7H,16H2,1H3,(H,17,18)
InChIKeyHFUQVZAGKIKUNJ-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.87
Rot. Bonds2

About 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline

5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline (PubChem CID 62069000) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
PubChem CID62069000
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3N)[nH]c2c1
InChIInChI=1S/C14H12ClN3O2S/c1-21(19,20)9-3-5-12-13(7-9)18-14(17-12)10-4-2-8(15)6-11(10)16/h2-7H,16H2,1H3,(H,17,18)
InChIKeyHFUQVZAGKIKUNJ-UHFFFAOYSA-N
XLogP2.87
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.87
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 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline (CID 62069000) is 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline is CS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3N)[nH]c2c1.
What is the InChIKey of 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The InChIKey is HFUQVZAGKIKUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-21(19,20)9-3-5-12-13(7-9)18-14(17-12)10-4-2-8(15)6-11(10)16/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline has a molecular weight of 321.79 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 62069000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).