N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride

C25H28ClF3N2O3S — CID 11849439

IUPACN-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESC[C@@H](N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C25H27F3N2O3S.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)29-23-11-4-5-12-24(23)30-34(31,32)20-15-13-19(14-16-20)33-25(26,27)28;/h2-3,6-10,13-17,23-24,29-30H,4-5,11-12H2,1H3;1H/t17-,23+,24+;/m1./s1
InChIKeyFTQTUGKVMYXBLG-GRFVZBLOSA-N
MW529.02 g/mol
LogP6.10
Rot. Bonds7

About N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride

N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride (PubChem CID 11849439) has the molecular formula C25H28ClF3N2O3S and a molecular weight of 529.02 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
PubChem CID11849439
Molecular FormulaC25H28ClF3N2O3S
Molecular Weight529.02 g/mol
Exact Mass528.15
IUPAC NameN-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
SMILESC[C@@H](N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C25H27F3N2O3S.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)29-23-11-4-5-12-24(23)30-34(31,32)20-15-13-19(14-16-20)33-25(26,27)28;/h2-3,6-10,13-17,23-24,29-30H,4-5,11-12H2,1H3;1H/t17-,23+,24+;/m1./s1
InChIKeyFTQTUGKVMYXBLG-GRFVZBLOSA-N
XLogP6.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride (CID 11849439) is N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride is C[C@@H](N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccc2ccccc12.Cl.
What is the InChIKey of N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
The InChIKey is FTQTUGKVMYXBLG-GRFVZBLOSA-N. The full InChI is InChI=1S/C25H27F3N2O3S.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)29-23-11-4-5-12-24(23)30-34(31,32)20-15-13-19(14-16-20)33-25(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-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride?
N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride has a molecular weight of 529.02 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 11849439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).