N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride

C25H28ClF3N2O2S — CID 45265810

IUPACN-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C25H27F3N2O2S.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)29-23-11-4-5-12-24(23)30-33(31,32)20-15-13-19(14-16-20)25(26,27)28;/h2-3,6-10,13-17,23-24,29-30H,4-5,11-12H2,1H3;1H/t17?,23-,24-;/m1./s1
InChIKeySNMXBMOWTWTXOL-NSCKWKRSSA-N
MW513.03 g/mol
LogP6.22
Rot. Bonds6

About N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 45265810) has the molecular formula C25H28ClF3N2O2S and a molecular weight of 513.03 g/mol. Its IUPAC name is N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID45265810
Molecular FormulaC25H28ClF3N2O2S
Molecular Weight513.03 g/mol
Exact Mass512.15
IUPAC NameN-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C25H27F3N2O2S.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)29-23-11-4-5-12-24(23)30-33(31,32)20-15-13-19(14-16-20)25(26,27)28;/h2-3,6-10,13-17,23-24,29-30H,4-5,11-12H2,1H3;1H/t17?,23-,24-;/m1./s1
InChIKeySNMXBMOWTWTXOL-NSCKWKRSSA-N
XLogP6.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 45265810) is N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is CC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12.Cl.
What is the InChIKey of N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is SNMXBMOWTWTXOL-NSCKWKRSSA-N. The full InChI is InChI=1S/C25H27F3N2O2S.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)29-23-11-4-5-12-24(23)30-33(31,32)20-15-13-19(14-16-20)25(26,27)28;/h2-3,6-10,13-17,23-24,29-30H,4-5,11-12H2,1H3;1H/t17?,23-,24-;/m1./s1.
What are the key properties of N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 513.03 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 45265810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).