2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline

C14H19Cl2NO2S — CID 104726787

IUPAC2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
SMILESCc1cc(Cl)c(NC2CCCC(S(C)(=O)=O)C2)cc1Cl
InChIInChI=1S/C14H19Cl2NO2S/c1-9-6-13(16)14(8-12(9)15)17-10-4-3-5-11(7-10)20(2,18)19/h6,8,10-11,17H,3-5,7H2,1-2H3
InChIKeyZBSCJUKIRRXNSE-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.07
Rot. Bonds3

About 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline

2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline (PubChem CID 104726787) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline.

Molecular Properties

Compound Name2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
PubChem CID104726787
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
SMILESCc1cc(Cl)c(NC2CCCC(S(C)(=O)=O)C2)cc1Cl
InChIInChI=1S/C14H19Cl2NO2S/c1-9-6-13(16)14(8-12(9)15)17-10-4-3-5-11(7-10)20(2,18)19/h6,8,10-11,17H,3-5,7H2,1-2H3
InChIKeyZBSCJUKIRRXNSE-UHFFFAOYSA-N
XLogP4.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
CID 103585711
2,5-dichloro-N-cyclopentyl-4-methylaniline
CID 104726288
2,5-dichloro-N-(3-ethylcyclohexyl)-4-methylaniline
CID 104726174
3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline
CID 107573956
2,5-dichloro-N-cyclopropyl-4-methylaniline
CID 103439355
4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline
CID 107788960
N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
CID 113445780
4-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445818
N-(2,5-dichloro-4-methylphenyl)-1-methylpiperidin-4-amine
CID 104726369
1-(3-chloro-4-methylphenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 105014378
6-fluoro-2-methyl-N-(3-methylsulfonylcyclohexyl)quinolin-4-amine
CID 133394331
8-fluoro-2-methyl-N-(3-methylsulfonylcyclohexyl)quinolin-4-amine
CID 133394333

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline?
The IUPAC name of 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline (CID 104726787) is 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline.
What is the SMILES notation for 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline?
The canonical SMILES for 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline is Cc1cc(Cl)c(NC2CCCC(S(C)(=O)=O)C2)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline?
The InChIKey is ZBSCJUKIRRXNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-9-6-13(16)14(8-12(9)15)17-10-4-3-5-11(7-10)20(2,18)19/h6,8,10-11,17H,3-5,7H2,1-2H3.
What are the key properties of 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline?
2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline has a molecular weight of 336.28 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline is sourced from PubChem (CID 104726787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).