4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide

C31H36N2O3S — CID 153496176

IUPAC4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
SMILESCC1=CC=C(COCCNC(c2ccccc2)C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1
InChIInChI=1S/C31H36N2O3S/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29/h3-13,15-17,19-20,30-33H,14,18,21-23H2,1-2H3
InChIKeyJUHVBHKIIMEZNO-UHFFFAOYSA-N
MW516.71 g/mol
LogP6.03
Rot. Bonds12

About 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide

4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide (PubChem CID 153496176) has the molecular formula C31H36N2O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
PubChem CID153496176
Molecular FormulaC31H36N2O3S
Molecular Weight516.71 g/mol
Exact Mass516.24
IUPAC Name4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
SMILESCC1=CC=C(COCCNC(c2ccccc2)C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1
InChIInChI=1S/C31H36N2O3S/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29/h3-13,15-17,19-20,30-33H,14,18,21-23H2,1-2H3
InChIKeyJUHVBHKIIMEZNO-UHFFFAOYSA-N
XLogP6.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]methanesulfonamide;ruthenium(2+)
CID 175808333
carbanide;chlororuthenium(3+);[2-[2-(cyclohexa-1,3-dien-1-ylmethoxy)ethylamino]-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide
CID 153496191
N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 102106512
N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 90152510
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 118434134
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 150853992
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide (CID 153496176) is 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide is CC1=CC=C(COCCNC(c2ccccc2)C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1.
What is the InChIKey of 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
The InChIKey is JUHVBHKIIMEZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O3S/c1-24-13-17-26(18-14-24)23-36-22-21-32-30(27-9-5-3-6-10-27)31(28-11-7-4-8-12-28)33-37(34,35)29-19-15-25(2)16-20-29/h3-13,15-17,19-20,30-33H,14,18,21-23H2,1-2H3.
What are the key properties of 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide?
4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide has a molecular weight of 516.71 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide is sourced from PubChem (CID 153496176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).