N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline

C15H16ClNO4S2 — CID 51271206

IUPACN-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCc2ccccc2Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H16ClNO4S2/c1-22(18,19)12-7-8-14(15(9-12)23(2,20)21)17-10-11-5-3-4-6-13(11)16/h3-9,17H,10H2,1-2H3
InChIKeyKGKPSWKZOAJSNG-UHFFFAOYSA-N
MW373.88 g/mol
LogP2.76
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline

N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 51271206) has the molecular formula C15H16ClNO4S2 and a molecular weight of 373.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID51271206
Molecular FormulaC15H16ClNO4S2
Molecular Weight373.88 g/mol
Exact Mass373.02
IUPAC NameN-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
SMILESCS(=O)(=O)c1ccc(NCc2ccccc2Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H16ClNO4S2/c1-22(18,19)12-7-8-14(15(9-12)23(2,20)21)17-10-11-5-3-4-6-13(11)16/h3-9,17H,10H2,1-2H3
InChIKeyKGKPSWKZOAJSNG-UHFFFAOYSA-N
XLogP2.76
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 42927019
2-[(2-chloro-5-methylsulfonylanilino)methyl]benzonitrile
CID 107935877
2-chloro-6-[(2-methylsulfonylanilino)methyl]phenol
CID 115951350
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
N-[2-chloro-4-[(2-chlorophenyl)methylamino]phenyl]methanesulfonamide
CID 43744735
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
2,4-bis(methylsulfonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]aniline
CID 133282889
N-[2-chloro-4-[(2-chlorophenyl)methylsulfamoyl]phenyl]acetamide
CID 25037659
N-[(5-bromo-2-chlorophenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 103696975
4-N-[(2-chlorophenyl)methyl]-1-N-methylbenzene-1,4-disulfonamide
CID 58188904
N-(1-chloro-2-methylpropan-2-yl)-2,4-bis(methylsulfonyl)aniline
CID 65027570

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline (CID 51271206) is N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline is CS(=O)(=O)c1ccc(NCc2ccccc2Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is KGKPSWKZOAJSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4S2/c1-22(18,19)12-7-8-14(15(9-12)23(2,20)21)17-10-11-5-3-4-6-13(11)16/h3-9,17H,10H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline?
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 373.88 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 51271206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).