2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide

C39H52N2O2S — CID 118962387

IUPAC2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(N)(=O)=O)c(C(C)(C)[C@H](c2ccccc2)[C@H](NCCCCC2=CCC=CC2)c2ccccc2)c1
InChIInChI=1S/C39H52N2O2S/c1-28(2)33-26-34(29(3)4)38(44(40,42)43)35(27-33)39(5,6)36(31-21-12-8-13-22-31)37(32-23-14-9-15-24-32)41-25-17-16-20-30-18-10-7-11-19-30/h7-10,12-15,19,21-24,26-29,36-37,41H,11,16-18,20,25H2,1-6H3,(H2,40,42,43)/t36-,37-/m1/s1
InChIKeyDDPQLRPDIHFBDU-FZNHDDJXSA-N
MW612.92 g/mol
LogP9.42
Rot. Bonds14

About 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide

2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide (PubChem CID 118962387) has the molecular formula C39H52N2O2S and a molecular weight of 612.92 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide
PubChem CID118962387
Molecular FormulaC39H52N2O2S
Molecular Weight612.92 g/mol
Exact Mass612.37
IUPAC Name2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(N)(=O)=O)c(C(C)(C)[C@H](c2ccccc2)[C@H](NCCCCC2=CCC=CC2)c2ccccc2)c1
InChIInChI=1S/C39H52N2O2S/c1-28(2)33-26-34(29(3)4)38(44(40,42)43)35(27-33)39(5,6)36(31-21-12-8-13-22-31)37(32-23-14-9-15-24-32)41-25-17-16-20-30-18-10-7-11-19-30/h7-10,12-15,19,21-24,26-29,36-37,41H,11,16-18,20,25H2,1-6H3,(H2,40,42,43)/t36-,37-/m1/s1
InChIKeyDDPQLRPDIHFBDU-FZNHDDJXSA-N
XLogP9.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.92
LogP ≤ 59.42
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

(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
N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 130468488
4-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]ethyl]butanamide
CID 130468480
N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 153496186
2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide
CID 118962368
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine
CID 139469193
[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene
CID 122494985
4-cyclohexa-1,4-dien-1-yl-N-[(1S,2S)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfinylamino]ethyl]butanamide
CID 130468479
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
CID 130468485
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide
CID 11176552
N-[(1S,2S)-2-[4-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 150853992

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide?
The IUPAC name of 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide (CID 118962387) is 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(N)(=O)=O)c(C(C)(C)[C@H](c2ccccc2)[C@H](NCCCCC2=CCC=CC2)c2ccccc2)c1.
What is the InChIKey of 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide?
The InChIKey is DDPQLRPDIHFBDU-FZNHDDJXSA-N. The full InChI is InChI=1S/C39H52N2O2S/c1-28(2)33-26-34(29(3)4)38(44(40,42)43)35(27-33)39(5,6)36(31-21-12-8-13-22-31)37(32-23-14-9-15-24-32)41-25-17-16-20-30-18-10-7-11-19-30/h7-10,12-15,19,21-24,26-29,36-37,41H,11,16-18,20,25H2,1-6H3,(H2,40,42,43)/t36-,37-/m1/s1.
What are the key properties of 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide?
2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide has a molecular weight of 612.92 g/mol, XLogP of 9.42, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(4-cyclohexa-1,4-dien-1-ylbutylamino)-2-methyl-3,4-diphenylbutan-2-yl]-4,6-di(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 118962387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).