2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline

C15H14ClN3OS — CID 14064701

IUPAC2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
SMILESCc1cc(Cl)cc(CS(=O)c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C15H14ClN3OS/c1-9-6-11(16)7-10(14(9)17)8-21(20)15-18-12-4-2-3-5-13(12)19-15/h2-7H,8,17H2,1H3,(H,18,19)
InChIKeyCPVGJJQMPNXGNY-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.41
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline

2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline (PubChem CID 14064701) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
PubChem CID14064701
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline
SMILESCc1cc(Cl)cc(CS(=O)c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C15H14ClN3OS/c1-9-6-11(16)7-10(14(9)17)8-21(20)15-18-12-4-2-3-5-13(12)19-15/h2-7H,8,17H2,1H3,(H,18,19)
InChIKeyCPVGJJQMPNXGNY-UHFFFAOYSA-N
XLogP3.41
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,6-dimethylaniline;hydrate
CID 22394066
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3,4,5-trimethylaniline;hydrate
CID 87999037
2-amino-3-(1H-benzimidazol-2-ylsulfinylmethyl)-4-methylbenzoic acid
CID 70232656
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
2-[(4-methoxy-5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 163684206
2-(1H-benzimidazol-2-ylsulfinyl)-3-methylaniline
CID 67817601
5-(1H-benzimidazol-2-ylsulfinylmethyl)pyridin-2-amine;hydrate
CID 22394087
2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 61367877
1H-benzimidazole-2-sulfinate
CID 23000784
2-[[4-(difluoromethoxy)-3,5-dimethyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 70279879

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline (CID 14064701) is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline is Cc1cc(Cl)cc(CS(=O)c2nc3ccccc3[nH]2)c1N.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline?
The InChIKey is CPVGJJQMPNXGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-9-6-11(16)7-10(14(9)17)8-21(20)15-18-12-4-2-3-5-13(12)19-15/h2-7H,8,17H2,1H3,(H,18,19).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline?
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline has a molecular weight of 319.82 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-4-chloro-6-methylaniline is sourced from PubChem (CID 14064701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).