N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide

C32H36N2O4S — CID 90152510

IUPACN-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(CCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C32H36N2O4S/c1-24-16-18-30(19-17-24)39(35,36)34-32(27-14-8-5-9-15-27)31(26-12-6-4-7-13-26)33-20-10-11-25-21-28(37-2)23-29(22-25)38-3/h4-9,12-19,21-23,31-34H,10-11,20H2,1-3H3/t31-,32-/m1/s1
InChIKeyVAUXIYWUUGYFCQ-ROJLCIKYSA-N
MW544.72 g/mol
LogP6.00
Rot. Bonds13

About N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide

N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide (PubChem CID 90152510) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
PubChem CID90152510
Molecular FormulaC32H36N2O4S
Molecular Weight544.72 g/mol
Exact Mass544.24
IUPAC NameN-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(CCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C32H36N2O4S/c1-24-16-18-30(19-17-24)39(35,36)34-32(27-14-8-5-9-15-27)31(26-12-6-4-7-13-26)33-20-10-11-25-21-28(37-2)23-29(22-25)38-3/h4-9,12-19,21-23,31-34H,10-11,20H2,1-3H3/t31-,32-/m1/s1
InChIKeyVAUXIYWUUGYFCQ-ROJLCIKYSA-N
XLogP6.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 102106512
N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 118434134
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229
N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102280793
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
4-methyl-N-[(1S,2S)-2-[methyl(3-phenylpropyl)amino]-1,2-diphenylethyl]benzenesulfonamide
CID 132965881
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
4-methyl-N-[1-phenyl-3-(3,4,5-trimethoxyphenyl)propyl]benzenesulfonamide
CID 156775716
[1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(2+);chloride
CID 78151937
4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 153496176

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide (CID 90152510) is N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide is COc1cc(CCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc(OC)c1.
What is the InChIKey of N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is VAUXIYWUUGYFCQ-ROJLCIKYSA-N. The full InChI is InChI=1S/C32H36N2O4S/c1-24-16-18-30(19-17-24)39(35,36)34-32(27-14-8-5-9-15-27)31(26-12-6-4-7-13-26)33-20-10-11-25-21-28(37-2)23-29(22-25)38-3/h4-9,12-19,21-23,31-34H,10-11,20H2,1-3H3/t31-,32-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 544.72 g/mol, XLogP of 6.00, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 90152510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).