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

C28H31ClN2O2S — CID 45264304

IUPAC4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NC(CNC(C)c2cccc3ccccc23)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C28H30N2O2S.ClH/c1-21-15-17-26(18-16-21)33(31,32)30-25(19-23-9-4-3-5-10-23)20-29-22(2)27-14-8-12-24-11-6-7-13-28(24)27;/h3-18,22,25,29-30H,19-20H2,1-2H3;1H
InChIKeyDITQOMWNEMCZHI-UHFFFAOYSA-N
MW495.09 g/mol
LogP5.81
Rot. Bonds9

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

4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride (PubChem CID 45264304) has the molecular formula C28H31ClN2O2S and a molecular weight of 495.09 g/mol. Its IUPAC name is 4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
PubChem CID45264304
Molecular FormulaC28H31ClN2O2S
Molecular Weight495.09 g/mol
Exact Mass494.18
IUPAC Name4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NC(CNC(C)c2cccc3ccccc23)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C28H30N2O2S.ClH/c1-21-15-17-26(18-16-21)33(31,32)30-25(19-23-9-4-3-5-10-23)20-29-22(2)27-14-8-12-24-11-6-7-13-28(24)27;/h3-18,22,25,29-30H,19-20H2,1-2H3;1H
InChIKeyDITQOMWNEMCZHI-UHFFFAOYSA-N
XLogP5.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride (CID 45264304) is 4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NC(CNC(C)c2cccc3ccccc23)Cc2ccccc2)cc1.Cl.
What is the InChIKey of 4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
The InChIKey is DITQOMWNEMCZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2S.ClH/c1-21-15-17-26(18-16-21)33(31,32)30-25(19-23-9-4-3-5-10-23)20-29-22(2)27-14-8-12-24-11-6-7-13-28(24)27;/h3-18,22,25,29-30H,19-20H2,1-2H3;1H.
What are the key properties of 4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride?
4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride has a molecular weight of 495.09 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(1-naphthalen-1-ylethylamino)-3-phenylpropan-2-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 45264304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).