N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide

C24H37NO2S — CID 5386821

IUPACN-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCCC/C=C\C=C\C1(NS(=O)(=O)c2ccc(C)cc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C24H37NO2S/c1-6-7-8-9-10-17-24(18-15-21(16-19-24)23(3,4)5)25-28(26,27)22-13-11-20(2)12-14-22/h8-14,17,21,25H,6-7,15-16,18-19H2,1-5H3/b9-8-,17-10+
InChIKeyVUDALRJANQXYOU-ABHVWSBLSA-N
MW403.63 g/mol
LogP6.16
Rot. Bonds7

About N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide

N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 5386821) has the molecular formula C24H37NO2S and a molecular weight of 403.63 g/mol. Its IUPAC name is N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID5386821
Molecular FormulaC24H37NO2S
Molecular Weight403.63 g/mol
Exact Mass403.25
IUPAC NameN-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCCC/C=C\C=C\C1(NS(=O)(=O)c2ccc(C)cc2)CCC(C(C)(C)C)CC1
InChIInChI=1S/C24H37NO2S/c1-6-7-8-9-10-17-24(18-15-21(16-19-24)23(3,4)5)25-28(26,27)22-13-11-20(2)12-14-22/h8-14,17,21,25H,6-7,15-16,18-19H2,1-5H3/b9-8-,17-10+
InChIKeyVUDALRJANQXYOU-ABHVWSBLSA-N
XLogP6.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide (CID 5386821) is N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide is CCC/C=C\C=C\C1(NS(=O)(=O)c2ccc(C)cc2)CCC(C(C)(C)C)CC1.
What is the InChIKey of N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is VUDALRJANQXYOU-ABHVWSBLSA-N. The full InChI is InChI=1S/C24H37NO2S/c1-6-7-8-9-10-17-24(18-15-21(16-19-24)23(3,4)5)25-28(26,27)22-13-11-20(2)12-14-22/h8-14,17,21,25H,6-7,15-16,18-19H2,1-5H3/b9-8-,17-10+.
What are the key properties of N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide?
N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 403.63 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-1-[(1E,3Z)-hepta-1,3-dienyl]cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5386821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).