2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide

C26H40N2O3S — CID 118962368

IUPAC2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)C(N)C(=O)NCCCC2=CCC=CC2)c(C(C)C)c1
InChIInChI=1S/C26H40N2O3S/c1-17(2)21-15-22(18(3)4)24(23(16-21)19(5)6)32(30,31)25(27)26(29)28-14-10-13-20-11-8-7-9-12-20/h7-8,12,15-19,25H,9-11,13-14,27H2,1-6H3,(H,28,29)
InChIKeyWXCYZLYNKWVYBL-UHFFFAOYSA-N
MW460.68 g/mol
LogP5.29
Rot. Bonds10

About 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide

2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide (PubChem CID 118962368) has the molecular formula C26H40N2O3S and a molecular weight of 460.68 g/mol. Its IUPAC name is 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide
PubChem CID118962368
Molecular FormulaC26H40N2O3S
Molecular Weight460.68 g/mol
Exact Mass460.28
IUPAC Name2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)C(N)C(=O)NCCCC2=CCC=CC2)c(C(C)C)c1
InChIInChI=1S/C26H40N2O3S/c1-17(2)21-15-22(18(3)4)24(23(16-21)19(5)6)32(30,31)25(27)26(29)28-14-10-13-20-11-8-7-9-12-20/h7-8,12,15-19,25H,9-11,13-14,27H2,1-6H3,(H,28,29)
InChIKeyWXCYZLYNKWVYBL-UHFFFAOYSA-N
XLogP5.29
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethane-1,2-diamine
CID 130468485
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
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
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-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 130468488
2-cyclohexa-1,4-dien-1-ylethylcarbamic acid
CID 166643590
methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate
CID 1381360
(2S)-2-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 119322585
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407313
N-(3-cyclohexa-1,4-dien-1-ylpropyl)-N'-methylsulfanyl-1,2-diphenylethane-1,2-diamine
CID 139469193
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide?
The IUPAC name of 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide (CID 118962368) is 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide.
What is the SMILES notation for 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide?
The canonical SMILES for 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)C(N)C(=O)NCCCC2=CCC=CC2)c(C(C)C)c1.
What is the InChIKey of 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide?
The InChIKey is WXCYZLYNKWVYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3S/c1-17(2)21-15-22(18(3)4)24(23(16-21)19(5)6)32(30,31)25(27)26(29)28-14-10-13-20-11-8-7-9-12-20/h7-8,12,15-19,25H,9-11,13-14,27H2,1-6H3,(H,28,29).
What are the key properties of 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide?
2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide has a molecular weight of 460.68 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-cyclohexa-1,4-dien-1-ylpropyl)-2-[2,4,6-tri(propan-2-yl)phenyl]sulfonylacetamide is sourced from PubChem (CID 118962368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).