N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride

C25H31ClN2O3S — CID 45260472

IUPACN-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cccc(C(C)NCC(Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1.Cl
InChIInChI=1S/C25H30N2O3S.ClH/c1-19-12-14-25(15-13-19)31(28,29)27-23(16-21-8-5-4-6-9-21)18-26-20(2)22-10-7-11-24(17-22)30-3;/h4-15,17,20,23,26-27H,16,18H2,1-3H3;1H
InChIKeyDQESNGNLMLYPEI-UHFFFAOYSA-N
MW475.05 g/mol
LogP4.67
Rot. Bonds10

About N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride

N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 45260472) has the molecular formula C25H31ClN2O3S and a molecular weight of 475.05 g/mol. Its IUPAC name is N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride
PubChem CID45260472
Molecular FormulaC25H31ClN2O3S
Molecular Weight475.05 g/mol
Exact Mass474.17
IUPAC NameN-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCOc1cccc(C(C)NCC(Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1.Cl
InChIInChI=1S/C25H30N2O3S.ClH/c1-19-12-14-25(15-13-19)31(28,29)27-23(16-21-8-5-4-6-9-21)18-26-20(2)22-10-7-11-24(17-22)30-3;/h4-15,17,20,23,26-27H,16,18H2,1-3H3;1H
InChIKeyDQESNGNLMLYPEI-UHFFFAOYSA-N
XLogP4.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.05
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride (CID 45260472) is N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride is COc1cccc(C(C)NCC(Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1.Cl.
What is the InChIKey of N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is DQESNGNLMLYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S.ClH/c1-19-12-14-25(15-13-19)31(28,29)27-23(16-21-8-5-4-6-9-21)18-26-20(2)22-10-7-11-24(17-22)30-3;/h4-15,17,20,23,26-27H,16,18H2,1-3H3;1H.
What are the key properties of N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride?
N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 475.05 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 45260472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).