N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline

C17H20ClNO2S — CID 133375440

IUPACN-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline
SMILESCCC(CNc1ccccc1S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2S/c1-3-13(14-8-10-15(18)11-9-14)12-19-16-6-4-5-7-17(16)22(2,20)21/h4-11,13,19H,3,12H2,1-2H3
InChIKeyUSJPQDDCDUXWEJ-UHFFFAOYSA-N
MW337.87 g/mol
LogP4.35
Rot. Bonds6

About N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline

N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline (PubChem CID 133375440) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline
PubChem CID133375440
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC NameN-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline
SMILESCCC(CNc1ccccc1S(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2S/c1-3-13(14-8-10-15(18)11-9-14)12-19-16-6-4-5-7-17(16)22(2,20)21/h4-11,13,19H,3,12H2,1-2H3
InChIKeyUSJPQDDCDUXWEJ-UHFFFAOYSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
2-[(2-methylsulfonylanilino)methyl]butanoic acid
CID 65223947
4-chloro-5-[2-(4-chlorophenyl)butylamino]-2-methylpyridazin-3-one
CID 133375230
4-methyl-1-N-(2-methylsulfonylphenyl)pentane-1,2-diamine
CID 107159362
2-(4-chlorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 66436507
N'-(2-methylsulfonylphenyl)-1-phenylpropane-1,3-diamine
CID 80505453
2-(4-chlorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441799
N'-(2-methylsulfonylphenyl)propane-1,3-diamine
CID 43453491
N-[1-(4-chlorophenyl)ethyl]-2-(methylamino)benzenesulfonamide
CID 62158447
2-(2-methylsulfonylanilino)acetaldehyde
CID 21244567
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline
CID 71978131
N-[1-(4-chlorophenyl)propyl]-2-fluorobenzenesulfonamide
CID 60709307

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline?
The IUPAC name of N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline (CID 133375440) is N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline is CCC(CNc1ccccc1S(C)(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline?
The InChIKey is USJPQDDCDUXWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c1-3-13(14-8-10-15(18)11-9-14)12-19-16-6-4-5-7-17(16)22(2,20)21/h4-11,13,19H,3,12H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline?
N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline has a molecular weight of 337.87 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)butyl]-2-methylsulfonylaniline is sourced from PubChem (CID 133375440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).