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

C39H50N2O3S — CID 130468480

IUPAC4-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]ethyl]butanamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](NC(=O)CCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C39H50N2O3S/c1-27(2)33-25-34(28(3)4)39(35(26-33)29(5)6)45(43,44)41-38(32-22-14-9-15-23-32)37(31-20-12-8-13-21-31)40-36(42)24-16-19-30-17-10-7-11-18-30/h7-10,12-15,18,20-23,25-29,37-38,41H,11,16-17,19,24H2,1-6H3,(H,40,42)/t37-,38+/m0/s1
InChIKeyLQEDBIRWYAYRJO-QPPIDDCLSA-N
MW626.91 g/mol
LogP9.38
Rot. Bonds14

About 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

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 (PubChem CID 130468480) has the molecular formula C39H50N2O3S and a molecular weight of 626.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]ethyl]butanamide
PubChem CID130468480
Molecular FormulaC39H50N2O3S
Molecular Weight626.91 g/mol
Exact Mass626.35
IUPAC Name4-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-1,2-diphenyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]ethyl]butanamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](NC(=O)CCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C39H50N2O3S/c1-27(2)33-25-34(28(3)4)39(35(26-33)29(5)6)45(43,44)41-38(32-22-14-9-15-23-32)37(31-20-12-8-13-21-31)40-36(42)24-16-19-30-17-10-7-11-18-30/h7-10,12-15,18,20-23,25-29,37-38,41H,11,16-17,19,24H2,1-6H3,(H,40,42)/t37-,38+/m0/s1
InChIKeyLQEDBIRWYAYRJO-QPPIDDCLSA-N
XLogP9.38
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.91
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide
CID 118962368
N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 153496186
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
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
N-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 130468488
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
CID 130468485
N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4294652
N-[(E,3S)-1-phenylpent-1-en-3-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11339354
[(1R)-1-(3-cyclohexa-1,4-dien-1-ylpropylamino)-2-phenyl-2-(sulfinatoamino)ethyl]benzene
CID 122494985

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](NC(=O)CCCC2=CCC=CC2)c2ccccc2)c(C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is LQEDBIRWYAYRJO-QPPIDDCLSA-N. The full InChI is InChI=1S/C39H50N2O3S/c1-27(2)33-25-34(28(3)4)39(35(26-33)29(5)6)45(43,44)41-38(32-22-14-9-15-23-32)37(31-20-12-8-13-21-31)40-36(42)24-16-19-30-17-10-7-11-18-30/h7-10,12-15,18,20-23,25-29,37-38,41H,11,16-17,19,24H2,1-6H3,(H,40,42)/t37-,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 626.91 g/mol, XLogP of 9.38, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130468480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).