5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline

C14H14ClNO2S — CID 81176243

IUPAC5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline
SMILESCc1cccc(CS(=O)(=O)c2ccc(Cl)cc2N)c1
InChIInChI=1S/C14H14ClNO2S/c1-10-3-2-4-11(7-10)9-19(17,18)14-6-5-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyKBHKLIGAUQRWOM-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.20
Rot. Bonds3

About 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline

5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline (PubChem CID 81176243) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline
PubChem CID81176243
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline
SMILESCc1cccc(CS(=O)(=O)c2ccc(Cl)cc2N)c1
InChIInChI=1S/C14H14ClNO2S/c1-10-3-2-4-11(7-10)9-19(17,18)14-6-5-12(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyKBHKLIGAUQRWOM-UHFFFAOYSA-N
XLogP3.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
CID 81190970
5-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107889459
3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
3-[(3-methylphenyl)methylsulfonyl]aniline
CID 81180300
5-chloro-2-[(1-ethylpyrazol-4-yl)methylsulfonyl]aniline
CID 81176090
5-chloro-2-(2-methylpropylsulfonyl)aniline
CID 81175352
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
5-bromo-2-[(3,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185457
5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
CID 81175336

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline?
The IUPAC name of 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline (CID 81176243) is 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline is Cc1cccc(CS(=O)(=O)c2ccc(Cl)cc2N)c1.
What is the InChIKey of 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline?
The InChIKey is KBHKLIGAUQRWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-10-3-2-4-11(7-10)9-19(17,18)14-6-5-12(15)8-13(14)16/h2-8H,9,16H2,1H3.
What are the key properties of 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline?
5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline has a molecular weight of 295.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81176243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).