3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline

C14H12ClN3O2S — CID 82000564

IUPAC3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline
SMILESCS(=O)(=O)c1cccc2[nH]c(-c3cc(N)cc(Cl)c3)nc12
InChIInChI=1S/C14H12ClN3O2S/c1-21(19,20)12-4-2-3-11-13(12)18-14(17-11)8-5-9(15)7-10(16)6-8/h2-7H,16H2,1H3,(H,17,18)
InChIKeyWFOCQRUHKGMPOP-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.87
Rot. Bonds2

About 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline

3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline (PubChem CID 82000564) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline
PubChem CID82000564
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline
SMILESCS(=O)(=O)c1cccc2[nH]c(-c3cc(N)cc(Cl)c3)nc12
InChIInChI=1S/C14H12ClN3O2S/c1-21(19,20)12-4-2-3-11-13(12)18-14(17-11)8-5-9(15)7-10(16)6-8/h2-7H,16H2,1H3,(H,17,18)
InChIKeyWFOCQRUHKGMPOP-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 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline (CID 82000564) is 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline is CS(=O)(=O)c1cccc2[nH]c(-c3cc(N)cc(Cl)c3)nc12.
What is the InChIKey of 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
The InChIKey is WFOCQRUHKGMPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-21(19,20)12-4-2-3-11-13(12)18-14(17-11)8-5-9(15)7-10(16)6-8/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline?
3-chloro-5-(4-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 3-chloro-5-(4-methylsulfonyl-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 82000564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).