(2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide

C18H27NO2S — CID 142086004

IUPAC(2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide
SMILESCC/C=C\C(=C(/C)c1ccc(C)cc1)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C18H27NO2S/c1-7-8-9-17(22(20,21)19-18(4,5)6)15(3)16-12-10-14(2)11-13-16/h8-13,19H,7H2,1-6H3/b9-8-,17-15-
InChIKeyITABLEUBCCSKIZ-YTZRPQLRSA-N
MW321.49 g/mol
LogP4.41
Rot. Bonds5

About (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide

(2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide (PubChem CID 142086004) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide.

Molecular Properties

Compound Name(2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide
PubChem CID142086004
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide
SMILESCC/C=C\C(=C(/C)c1ccc(C)cc1)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C18H27NO2S/c1-7-8-9-17(22(20,21)19-18(4,5)6)15(3)16-12-10-14(2)11-13-16/h8-13,19H,7H2,1-6H3/b9-8-,17-15-
InChIKeyITABLEUBCCSKIZ-YTZRPQLRSA-N
XLogP4.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.41
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 (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide?
The IUPAC name of (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide (CID 142086004) is (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide.
What is the SMILES notation for (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide?
The canonical SMILES for (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide is CC/C=C\C(=C(/C)c1ccc(C)cc1)S(=O)(=O)NC(C)(C)C.
What is the InChIKey of (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide?
The InChIKey is ITABLEUBCCSKIZ-YTZRPQLRSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-7-8-9-17(22(20,21)19-18(4,5)6)15(3)16-12-10-14(2)11-13-16/h8-13,19H,7H2,1-6H3/b9-8-,17-15-.
What are the key properties of (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide?
(2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide has a molecular weight of 321.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-tert-butyl-2-(4-methylphenyl)hepta-2,4-diene-3-sulfonamide is sourced from PubChem (CID 142086004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).