3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline

C19H16ClNO2S — CID 118623053

IUPAC3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3ccc(N)cc3Cl)cc2)cc1
InChIInChI=1S/C19H16ClNO2S/c1-24(22,23)17-9-6-14(7-10-17)13-2-4-15(5-3-13)18-11-8-16(21)12-19(18)20/h2-12H,21H2,1H3
InChIKeyPDZCZKJSFRZASR-UHFFFAOYSA-N
MW357.86 g/mol
LogP4.66
Rot. Bonds3

About 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline

3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline (PubChem CID 118623053) has the molecular formula C19H16ClNO2S and a molecular weight of 357.86 g/mol. Its IUPAC name is 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline
PubChem CID118623053
Molecular FormulaC19H16ClNO2S
Molecular Weight357.86 g/mol
Exact Mass357.06
IUPAC Name3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline
SMILESCS(=O)(=O)c1ccc(-c2ccc(-c3ccc(N)cc3Cl)cc2)cc1
InChIInChI=1S/C19H16ClNO2S/c1-24(22,23)17-9-6-14(7-10-17)13-2-4-15(5-3-13)18-11-8-16(21)12-19(18)20/h2-12H,21H2,1H3
InChIKeyPDZCZKJSFRZASR-UHFFFAOYSA-N
XLogP4.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 54.66
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

4-(4-amino-2-chlorophenyl)benzenesulfonamide
CID 110453859
3-chloro-4-(4-phenylphenyl)aniline
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2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene
CID 118625260
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
3-chloro-4-phenylaniline;hydrochloride
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1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451274
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
2-[4-(4-amino-2-chlorophenyl)phenyl]acetic acid
CID 82039332
6-methylsulfonylnaphthalen-2-amine
CID 23423665
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline?
The IUPAC name of 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline (CID 118623053) is 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline.
What is the SMILES notation for 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline?
The canonical SMILES for 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline is CS(=O)(=O)c1ccc(-c2ccc(-c3ccc(N)cc3Cl)cc2)cc1.
What is the InChIKey of 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline?
The InChIKey is PDZCZKJSFRZASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2S/c1-24(22,23)17-9-6-14(7-10-17)13-2-4-15(5-3-13)18-11-8-16(21)12-19(18)20/h2-12H,21H2,1H3.
What are the key properties of 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline?
3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline has a molecular weight of 357.86 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline is sourced from PubChem (CID 118623053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).