3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline

C14H14ClNO2S — CID 81185256

IUPAC3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline
SMILESCc1ccc(CS(=O)(=O)c2c(N)cccc2Cl)cc1
InChIInChI=1S/C14H14ClNO2S/c1-10-5-7-11(8-6-10)9-19(17,18)14-12(15)3-2-4-13(14)16/h2-8H,9,16H2,1H3
InChIKeyJDNJJRLXHWTHNZ-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.20
Rot. Bonds3

About 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline

3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline (PubChem CID 81185256) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline
PubChem CID81185256
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline
SMILESCc1ccc(CS(=O)(=O)c2c(N)cccc2Cl)cc1
InChIInChI=1S/C14H14ClNO2S/c1-10-5-7-11(8-6-10)9-19(17,18)14-12(15)3-2-4-13(14)16/h2-8H,9,16H2,1H3
InChIKeyJDNJJRLXHWTHNZ-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

3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185154
3-chloro-2-[(2-chlorophenyl)methylsulfonyl]aniline
CID 81186152
3-chloro-2-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
CID 81185321
3-chloro-2-(methoxymethylsulfonyl)aniline
CID 81182200
3-chloro-2-(2,2,2-trifluoroethylsulfonyl)aniline
CID 81182114
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
CID 81190970
3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795752
3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 81182195
3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline
CID 81181540
3-chloro-2-(cyclopentylmethylsulfonyl)aniline
CID 81185150
4-(2-amino-6-chlorophenyl)sulfonyl-N-methylbutanamide
CID 81182283

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline?
The IUPAC name of 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline (CID 81185256) is 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline is Cc1ccc(CS(=O)(=O)c2c(N)cccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline?
The InChIKey is JDNJJRLXHWTHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-10-5-7-11(8-6-10)9-19(17,18)14-12(15)3-2-4-13(14)16/h2-8H,9,16H2,1H3.
What are the key properties of 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline?
3-chloro-2-[(4-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 3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81185256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).