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

C27H28Cl2N2O2S — CID 45260512

IUPAC4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
SMILESCC(NCC(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C27H27ClN2O2S.ClH/c1-20(26-13-7-11-22-10-5-6-12-27(22)26)29-19-24(18-21-8-3-2-4-9-21)30-33(31,32)25-16-14-23(28)15-17-25;/h2-17,20,24,29-30H,18-19H2,1H3;1H
InChIKeyVSUBKHVALOAMES-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.16
Rot. Bonds9

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

4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride (PubChem CID 45260512) has the molecular formula C27H28Cl2N2O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is 4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
PubChem CID45260512
Molecular FormulaC27H28Cl2N2O2S
Molecular Weight515.51 g/mol
Exact Mass514.12
IUPAC Name4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
SMILESCC(NCC(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C27H27ClN2O2S.ClH/c1-20(26-13-7-11-22-10-5-6-12-27(22)26)29-19-24(18-21-8-3-2-4-9-21)30-33(31,32)25-16-14-23(28)15-17-25;/h2-17,20,24,29-30H,18-19H2,1H3;1H
InChIKeyVSUBKHVALOAMES-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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Related Compounds

4-Chloro-N-[2-phenyl-2-(piperazin-1-YL)ethyl]benzene-1-sulfonamide
CID 2831759
4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide
CID 2898267
4-chloro-N-[2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2948598
N-[1-(benzylamino)-2-methylpropan-2-yl]-4-chlorobenzenesulfonamide
CID 2325810
N-[2-(4-aminobutylamino)ethyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide
CID 10917750
4-Chloro-N-[2-(4-ethylpiperazin-1-YL)-2-phenylethyl]benzene-1-sulfonamide
CID 23604922
4-Chloro-N-(2-((10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)amino)ethyl)benzenesulfonamide
CID 71259853
N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 11849342
3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
CID 11849516
3-chloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
CID 11849520
2,3,4-trichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
CID 11849556
4-Chloro-N-{2-[cyclohexyl(methyl)amino]-2-phenylethyl}benzene-1-sulfonamide
CID 23604918

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride (CID 45260512) is 4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride is CC(NCC(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)c1cccc2ccccc12.Cl.
What is the InChIKey of 4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
The InChIKey is VSUBKHVALOAMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S.ClH/c1-20(26-13-7-11-22-10-5-6-12-27(22)26)29-19-24(18-21-8-3-2-4-9-21)30-33(31,32)25-16-14-23(28)15-17-25;/h2-17,20,24,29-30H,18-19H2,1H3;1H.
What are the key properties of 4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
4-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 4-chloro-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 45260512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).