2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline

C15H22ClNO2S — CID 64733775

IUPAC2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline
SMILESCC1CCC(Nc2cc(S(C)(=O)=O)ccc2Cl)CC1C
InChIInChI=1S/C15H22ClNO2S/c1-10-4-5-12(8-11(10)2)17-15-9-13(20(3,18)19)6-7-14(15)16/h6-7,9-12,17H,4-5,8H2,1-3H3
InChIKeyRDBXTWLURGJUCL-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.98
Rot. Bonds3

About 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline

2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline (PubChem CID 64733775) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline
PubChem CID64733775
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline
SMILESCC1CCC(Nc2cc(S(C)(=O)=O)ccc2Cl)CC1C
InChIInChI=1S/C15H22ClNO2S/c1-10-4-5-12(8-11(10)2)17-15-9-13(20(3,18)19)6-7-14(15)16/h6-7,9-12,17H,4-5,8H2,1-3H3
InChIKeyRDBXTWLURGJUCL-UHFFFAOYSA-N
XLogP3.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylcyclohexyl)-2-fluoro-5-methylsulfonylaniline
CID 64734538
4-N-(2-chloro-5-methylsulfonylphenyl)cyclohexane-1,4-diamine
CID 79724159
2-chloro-N-cyclohexyl-5-methylsulfonylaniline
CID 43682135
2-chloro-5-methylsulfonyl-N-(4-propan-2-ylcyclohexyl)aniline
CID 63426890
2-chloro-5-methylsulfonyl-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561157
N-(2-chloro-5-methylsulfonylphenyl)thian-4-amine
CID 43682189
5-bromo-2-chloro-N-(3,4-dimethylcyclohexyl)aniline
CID 64744650
2-chloro-N-(3-methoxycyclobutyl)-5-methylsulfonylaniline
CID 106821322
N-(2-chloro-5-methylsulfonylphenyl)-1-methylazepan-4-amine
CID 65070213
4-amino-3-[(3,4-dimethylcyclohexyl)amino]-N-methylbenzenesulfonamide
CID 82901713
N-(2-chloro-5-methylsulfonylphenyl)-1-ethylazepan-4-amine
CID 65074551
4-chloro-3-[(4-hydroxycyclohexyl)amino]benzenesulfonamide
CID 106594205

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline (CID 64733775) is 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline is CC1CCC(Nc2cc(S(C)(=O)=O)ccc2Cl)CC1C.
What is the InChIKey of 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline?
The InChIKey is RDBXTWLURGJUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-10-4-5-12(8-11(10)2)17-15-9-13(20(3,18)19)6-7-14(15)16/h6-7,9-12,17H,4-5,8H2,1-3H3.
What are the key properties of 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline?
2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline has a molecular weight of 315.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethylcyclohexyl)-5-methylsulfonylaniline is sourced from PubChem (CID 64733775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).