N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide

C31H36N2O2S — CID 150853992

IUPACN-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
SMILESCC1=CCC=C(CCCCN[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C31H36N2O2S/c1-25-14-13-16-26(24-25)15-11-12-23-32-30(27-17-5-2-6-18-27)31(28-19-7-3-8-20-28)33-36(34,35)29-21-9-4-10-22-29/h2-10,14,16-22,30-33H,11-13,15,23-24H2,1H3/t30-,31-/m0/s1
InChIKeyKQPSBXVWNJDEHO-CONSDPRKSA-N
MW500.71 g/mol
LogP6.87
Rot. Bonds12

About N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide

N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide (PubChem CID 150853992) has the molecular formula C31H36N2O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
PubChem CID150853992
Molecular FormulaC31H36N2O2S
Molecular Weight500.71 g/mol
Exact Mass500.25
IUPAC NameN-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
SMILESCC1=CCC=C(CCCCN[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C31H36N2O2S/c1-25-14-13-16-26(24-25)15-11-12-23-32-30(27-17-5-2-6-18-27)31(28-19-7-3-8-20-28)33-36(34,35)29-21-9-4-10-22-29/h2-10,14,16-22,30-33H,11-13,15,23-24H2,1H3/t30-,31-/m0/s1
InChIKeyKQPSBXVWNJDEHO-CONSDPRKSA-N
XLogP6.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 90152510
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
4-methyl-N-[2-[2-[(4-methylcyclohexa-1,3-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 153496176
N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 153496186
1-N-[2-[(5-methylcyclohexa-1,4-dien-1-yl)methoxy]ethyl]-1-phenylpropane-1,2-diamine
CID 123820541
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine
CID 139469193
N-[(1R,2S)-2-[3-(4-hex-5-ynoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 118434134
N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 130468488
(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene
CID 122494985
(1S,2S)-N-(4-cyclohexa-1,4-dien-1-ylbutyl)-1,2-diphenyl-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
CID 130468489

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide (CID 150853992) is N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide is CC1=CCC=C(CCCCN[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2ccccc2)c2ccccc2)C1.
What is the InChIKey of N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide?
The InChIKey is KQPSBXVWNJDEHO-CONSDPRKSA-N. The full InChI is InChI=1S/C31H36N2O2S/c1-25-14-13-16-26(24-25)15-11-12-23-32-30(27-17-5-2-6-18-27)31(28-19-7-3-8-20-28)33-36(34,35)29-21-9-4-10-22-29/h2-10,14,16-22,30-33H,11-13,15,23-24H2,1H3/t30-,31-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide?
N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide has a molecular weight of 500.71 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide is sourced from PubChem (CID 150853992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).