N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride

C28H28ClF3N2O2S — CID 45264321

IUPACN-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCC(NCC(Cc1ccccc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C28H27F3N2O2S.ClH/c1-20(26-13-7-11-22-10-5-6-12-27(22)26)32-19-24(18-21-8-3-2-4-9-21)33-36(34,35)25-16-14-23(15-17-25)28(29,30)31;/h2-17,20,24,32-33H,18-19H2,1H3;1H
InChIKeyWYKPYPZZXLLVSP-UHFFFAOYSA-N
MW549.06 g/mol
LogP6.52
Rot. Bonds9

About N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 45264321) has the molecular formula C28H28ClF3N2O2S and a molecular weight of 549.06 g/mol. Its IUPAC name is N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID45264321
Molecular FormulaC28H28ClF3N2O2S
Molecular Weight549.06 g/mol
Exact Mass548.15
IUPAC NameN-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCC(NCC(Cc1ccccc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C28H27F3N2O2S.ClH/c1-20(26-13-7-11-22-10-5-6-12-27(22)26)32-19-24(18-21-8-3-2-4-9-21)33-36(34,35)25-16-14-23(15-17-25)28(29,30)31;/h2-17,20,24,32-33H,18-19H2,1H3;1H
InChIKeyWYKPYPZZXLLVSP-UHFFFAOYSA-N
XLogP6.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.06
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 45264321) is N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is CC(NCC(Cc1ccccc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12.Cl.
What is the InChIKey of N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is WYKPYPZZXLLVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O2S.ClH/c1-20(26-13-7-11-22-10-5-6-12-27(22)26)32-19-24(18-21-8-3-2-4-9-21)33-36(34,35)25-16-14-23(15-17-25)28(29,30)31;/h2-17,20,24,32-33H,18-19H2,1H3;1H.
What are the key properties of N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 549.06 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 45264321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).