4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline

C13H16BrCl2NO2S — CID 107788960

IUPAC4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline
SMILESCS(=O)(=O)C1CCCC(Nc2ccc(Br)c(Cl)c2Cl)C1
InChIInChI=1S/C13H16BrCl2NO2S/c1-20(18,19)9-4-2-3-8(7-9)17-11-6-5-10(14)12(15)13(11)16/h5-6,8-9,17H,2-4,7H2,1H3
InChIKeyGTGPTDJQJLWVMM-UHFFFAOYSA-N
MW401.15 g/mol
LogP4.52
Rot. Bonds3

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

4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline (PubChem CID 107788960) has the molecular formula C13H16BrCl2NO2S and a molecular weight of 401.15 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline
PubChem CID107788960
Molecular FormulaC13H16BrCl2NO2S
Molecular Weight401.15 g/mol
Exact Mass398.95
IUPAC Name4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline
SMILESCS(=O)(=O)C1CCCC(Nc2ccc(Br)c(Cl)c2Cl)C1
InChIInChI=1S/C13H16BrCl2NO2S/c1-20(18,19)9-4-2-3-8(7-9)17-11-6-5-10(14)12(15)13(11)16/h5-6,8-9,17H,2-4,7H2,1H3
InChIKeyGTGPTDJQJLWVMM-UHFFFAOYSA-N
XLogP4.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.15
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2,3-dichloro-N-cyclobutylaniline
CID 107787892
2,5-dichloro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
CID 104726787
N-(4-bromo-2,3-dichlorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 107787830
2,5-difluoro-4-methyl-N-(3-methylsulfonylcyclohexyl)aniline
CID 103585711
3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline
CID 107573956
2-ethyl-N-(3-methylsulfonylcyclohexyl)quinolin-4-amine
CID 133402276
6-fluoro-2-methyl-N-(3-methylsulfonylcyclohexyl)quinolin-4-amine
CID 133394331
1-(3-bromo-4-chlorophenyl)-N-methyl-1-(3-methylsulfonylcyclohexyl)methanamine
CID 115567130
8-fluoro-2-methyl-N-(3-methylsulfonylcyclohexyl)quinolin-4-amine
CID 133394333
N-(4-bromo-2,3-dichlorophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 107788003
1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea
CID 107788670
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methylsulfonylcyclohexan-1-amine
CID 81381403

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline (CID 107788960) is 4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline is CS(=O)(=O)C1CCCC(Nc2ccc(Br)c(Cl)c2Cl)C1.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline?
The InChIKey is GTGPTDJQJLWVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2NO2S/c1-20(18,19)9-4-2-3-8(7-9)17-11-6-5-10(14)12(15)13(11)16/h5-6,8-9,17H,2-4,7H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline?
4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline has a molecular weight of 401.15 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-(3-methylsulfonylcyclohexyl)aniline is sourced from PubChem (CID 107788960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).