N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide

C13H16BrF3N2O3S — CID 68850530

IUPACN-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
SMILESNC1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C13H16BrF3N2O3S/c14-8-1-6-12(11(7-8)22-13(15,16)17)23(20,21)19-10-4-2-9(18)3-5-10/h1,6-7,9-10,19H,2-5,18H2
InChIKeyZYAPPLGJJHYKKK-UHFFFAOYSA-N
MW417.25 g/mol
LogP2.90
Rot. Bonds4

About N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide

N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 68850530) has the molecular formula C13H16BrF3N2O3S and a molecular weight of 417.25 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID68850530
Molecular FormulaC13H16BrF3N2O3S
Molecular Weight417.25 g/mol
Exact Mass416.00
IUPAC NameN-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
SMILESNC1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C13H16BrF3N2O3S/c14-8-1-6-12(11(7-8)22-13(15,16)17)23(20,21)19-10-4-2-9(18)3-5-10/h1,6-7,9-10,19H,2-5,18H2
InChIKeyZYAPPLGJJHYKKK-UHFFFAOYSA-N
XLogP2.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-N-hydroxyacetamide
CID 71652220
4-Bromo-2-(trifluoromethoxy)benzene-1-sulfonamide
CID 46738066
4-bromo-N-(2-morpholin-4-yl-ethyl)-2-trifluoromethoxy-benzene sulfonamide
CID 6736444
4-bromo-5-fluoro-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 84599198
4-bromo-N-[(1S)-1-cyanoethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 97345875
4-bromo-N-[2-(dimethylsulfamoylamino)ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 121560512
1-[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 3447935
1-{[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonyl}-4-methylpiperazine
CID 3579390
4-Bromo-N-(4-hydroxybutyl)-2-(trifluoromethoxy)benzene-1-sulfonamide
CID 16094723
5-bromo-N-(oxan-4-yl)-2-(trifluoromethoxy)benzenesulfonamide
CID 57497810
2-[[4-[[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]methyl]cyclohexyl]methyl]guanidine
CID 57717187
4-bromo-N-(4-hydroxycyclohexyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 58344243

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide (CID 68850530) is N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide is NC1CCC(NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ZYAPPLGJJHYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O3S/c14-8-1-6-12(11(7-8)22-13(15,16)17)23(20,21)19-10-4-2-9(18)3-5-10/h1,6-7,9-10,19H,2-5,18H2.
What are the key properties of N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide?
N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 417.25 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 68850530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).