N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C39H52N2O2S — CID 153496186

IUPACN-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC(c2ccccc2)C(NCCCCC2=CC=CCC2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C39H52N2O2S/c1-28(2)34-26-35(29(3)4)39(36(27-34)30(5)6)44(42,43)41-38(33-23-14-9-15-24-33)37(32-21-12-8-13-22-32)40-25-17-16-20-31-18-10-7-11-19-31/h7-10,12-15,18,21-24,26-30,37-38,40-41H,11,16-17,19-20,25H2,1-6H3
InChIKeyKCQGDGBNUGQCHN-UHFFFAOYSA-N
MW612.92 g/mol
LogP9.85
Rot. Bonds15

About N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 153496186) has the molecular formula C39H52N2O2S and a molecular weight of 612.92 g/mol. Its IUPAC name is N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID153496186
Molecular FormulaC39H52N2O2S
Molecular Weight612.92 g/mol
Exact Mass612.37
IUPAC NameN-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC(c2ccccc2)C(NCCCCC2=CC=CCC2)c2ccccc2)c(C(C)C)c1
InChIInChI=1S/C39H52N2O2S/c1-28(2)34-26-35(29(3)4)39(36(27-34)30(5)6)44(42,43)41-38(33-23-14-9-15-24-33)37(32-21-12-8-13-22-32)40-25-17-16-20-31-18-10-7-11-19-31/h7-10,12-15,18,21-24,26-30,37-38,40-41H,11,16-17,19-20,25H2,1-6H3
InChIKeyKCQGDGBNUGQCHN-UHFFFAOYSA-N
XLogP9.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.92
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[(1S,2S)-2-(4-cyclohexa-1,4-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 130468488
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
(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
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-(5-methylcyclohexa-1,4-dien-1-yl)butylamino]-1,2-diphenylethyl]benzenesulfonamide
CID 150853992
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249
N-[(2-bromophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 4294652
carbanide;chlororuthenium(3+);N-[(1S,2S)-2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide;[(1S,2S)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-[2,4,6-tri(propan-2-yl)phenyl]sulfonylazanide
CID 161099840
N-(3-chloropropyl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3407313
N-[(E,3S)-1-phenylpent-1-en-3-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11339354
N-[(3S)-4-(4-ethoxyphenyl)-3-phenylbutyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 166439654

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 153496186) is N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(c2ccccc2)C(NCCCCC2=CC=CCC2)c2ccccc2)c(C(C)C)c1.
What is the InChIKey of N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is KCQGDGBNUGQCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N2O2S/c1-28(2)34-26-35(29(3)4)39(36(27-34)30(5)6)44(42,43)41-38(33-23-14-9-15-24-33)37(32-21-12-8-13-22-32)40-25-17-16-20-31-18-10-7-11-19-31/h7-10,12-15,18,21-24,26-30,37-38,40-41H,11,16-17,19-20,25H2,1-6H3.
What are the key properties of N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 612.92 g/mol, XLogP of 9.85, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclohexa-1,3-dien-1-ylbutylamino)-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 153496186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).