2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine

C15H21ClFNO2S — CID 64673552

IUPAC2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H21ClFNO2S/c1-15(2)7-6-13(18-3)14(9-15)21(19,20)10-4-5-12(17)11(16)8-10/h4-5,8,13-14,18H,6-7,9H2,1-3H3
InChIKeyQLEYRILALCYPKW-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.42
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine

2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine (PubChem CID 64673552) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
PubChem CID64673552
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine
SMILESCNC1CCC(C)(C)CC1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H21ClFNO2S/c1-15(2)7-6-13(18-3)14(9-15)21(19,20)10-4-5-12(17)11(16)8-10/h4-5,8,13-14,18H,6-7,9H2,1-3H3
InChIKeyQLEYRILALCYPKW-UHFFFAOYSA-N
XLogP3.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine (CID 64673552) is 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine is CNC1CCC(C)(C)CC1S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
The InChIKey is QLEYRILALCYPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-15(2)7-6-13(18-3)14(9-15)21(19,20)10-4-5-12(17)11(16)8-10/h4-5,8,13-14,18H,6-7,9H2,1-3H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine?
2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine has a molecular weight of 333.86 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)sulfonyl-N,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 64673552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).