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

C27H28Cl2N2O2S — CID 45260466

IUPAC3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
SMILESCC(NCC(Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C27H27ClN2O2S.ClH/c1-20(26-16-7-12-22-11-5-6-15-27(22)26)29-19-24(17-21-9-3-2-4-10-21)30-33(31,32)25-14-8-13-23(28)18-25;/h2-16,18,20,24,29-30H,17,19H2,1H3;1H
InChIKeyUCCGUMIRSFQDMA-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.16
Rot. Bonds9

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

3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride (PubChem CID 45260466) has the molecular formula C27H28Cl2N2O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is 3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
PubChem CID45260466
Molecular FormulaC27H28Cl2N2O2S
Molecular Weight515.51 g/mol
Exact Mass514.12
IUPAC Name3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
SMILESCC(NCC(Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C27H27ClN2O2S.ClH/c1-20(26-16-7-12-22-11-5-6-15-27(22)26)29-19-24(17-21-9-3-2-4-10-21)30-33(31,32)25-14-8-13-23(28)18-25;/h2-16,18,20,24,29-30H,17,19H2,1H3;1H
InChIKeyUCCGUMIRSFQDMA-UHFFFAOYSA-N
XLogP6.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride (CID 45260466) is 3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride is CC(NCC(Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1)c1cccc2ccccc12.Cl.
What is the InChIKey of 3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
The InChIKey is UCCGUMIRSFQDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S.ClH/c1-20(26-16-7-12-22-11-5-6-15-27(22)26)29-19-24(17-21-9-3-2-4-10-21)30-33(31,32)25-14-8-13-23(28)18-25;/h2-16,18,20,24,29-30H,17,19H2,1H3;1H.
What are the key properties of 3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride has a molecular weight of 515.51 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 45260466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).