N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide

C34H42N2O2S — CID 166438391

IUPACN-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C(\C#CC2CCCCC2)c2ccc3ccccc3c2)c(C(C)C)c1
InChIInChI=1S/C34H42N2O2S/c1-23(2)30-21-31(24(3)4)34(32(22-30)25(5)6)39(37,38)36-35-33(19-16-26-12-8-7-9-13-26)29-18-17-27-14-10-11-15-28(27)20-29/h10-11,14-15,17-18,20-26,36H,7-9,12-13H2,1-6H3/b35-33+
InChIKeyQUAQMPLIMYXGFQ-LAPDZXRHSA-N
MW542.79 g/mol
LogP8.48
Rot. Bonds7

About N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide

N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide (PubChem CID 166438391) has the molecular formula C34H42N2O2S and a molecular weight of 542.79 g/mol. Its IUPAC name is N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide
PubChem CID166438391
Molecular FormulaC34H42N2O2S
Molecular Weight542.79 g/mol
Exact Mass542.30
IUPAC NameN-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C(\C#CC2CCCCC2)c2ccc3ccccc3c2)c(C(C)C)c1
InChIInChI=1S/C34H42N2O2S/c1-23(2)30-21-31(24(3)4)34(32(22-30)25(5)6)39(37,38)36-35-33(19-16-26-12-8-7-9-13-26)29-18-17-27-14-10-11-15-28(27)20-29/h10-11,14-15,17-18,20-26,36H,7-9,12-13H2,1-6H3/b35-33+
InChIKeyQUAQMPLIMYXGFQ-LAPDZXRHSA-N
XLogP8.48
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.79
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The IUPAC name of N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide (CID 166438391) is N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C(\C#CC2CCCCC2)c2ccc3ccccc3c2)c(C(C)C)c1.
What is the InChIKey of N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
The InChIKey is QUAQMPLIMYXGFQ-LAPDZXRHSA-N. The full InChI is InChI=1S/C34H42N2O2S/c1-23(2)30-21-31(24(3)4)34(32(22-30)25(5)6)39(37,38)36-35-33(19-16-26-12-8-7-9-13-26)29-18-17-27-14-10-11-15-28(27)20-29/h10-11,14-15,17-18,20-26,36H,7-9,12-13H2,1-6H3/b35-33+.
What are the key properties of N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide?
N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide has a molecular weight of 542.79 g/mol, XLogP of 8.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-cyclohexyl-1-naphthalen-2-ylprop-2-ynylidene)amino]-2,4,6-tri(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 166438391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).