2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline

C15H16ClNO2S — CID 43682080

IUPAC2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
SMILESCc1ccc(CNc2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C15H16ClNO2S/c1-11-3-5-12(6-4-11)10-17-15-9-13(20(2,18)19)7-8-14(15)16/h3-9,17H,10H2,1-2H3
InChIKeyODQYFBBJXUKPCY-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.66
Rot. Bonds4

About 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline

2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline (PubChem CID 43682080) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
PubChem CID43682080
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
SMILESCc1ccc(CNc2cc(S(C)(=O)=O)ccc2Cl)cc1
InChIInChI=1S/C15H16ClNO2S/c1-11-3-5-12(6-4-11)10-17-15-9-13(20(2,18)19)7-8-14(15)16/h3-9,17H,10H2,1-2H3
InChIKeyODQYFBBJXUKPCY-UHFFFAOYSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline
CID 81311269
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
CID 43682077
N-[(3-bromo-4-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 83232437
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43682174
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
2-chloro-5-methylsulfonyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 43682106
2-chloro-N-[(5-chlorofuran-2-yl)methyl]-5-methylsulfonylaniline
CID 60780234
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline
CID 43682056
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline (CID 43682080) is 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline is Cc1ccc(CNc2cc(S(C)(=O)=O)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline?
The InChIKey is ODQYFBBJXUKPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-11-3-5-12(6-4-11)10-17-15-9-13(20(2,18)19)7-8-14(15)16/h3-9,17H,10H2,1-2H3.
What are the key properties of 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline?
2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline has a molecular weight of 309.82 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline is sourced from PubChem (CID 43682080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).