[(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium

C16H24NO3S+ — CID 138980174

IUPAC[(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium
SMILESC/C=C(\NS(=O)(=O)c1ccc(C)cc1)C(C)([OH2+])/C(C)=C/C
InChIInChI=1S/C16H23NO3S/c1-6-13(4)16(5,18)15(7-2)17-21(19,20)14-10-8-12(3)9-11-14/h6-11,17-18H,1-5H3/p+1/b13-6+,15-7-
InChIKeyUZVCSKUKTRYREC-CZWUKLLNSA-O
MW310.44 g/mol
LogP2.63
Rot. Bonds5

About [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium

[(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium (PubChem CID 138980174) has the molecular formula C16H24NO3S+ and a molecular weight of 310.44 g/mol. Its IUPAC name is [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium.

Molecular Properties

Compound Name[(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium
PubChem CID138980174
Molecular FormulaC16H24NO3S+
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name[(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium
SMILESC/C=C(\NS(=O)(=O)c1ccc(C)cc1)C(C)([OH2+])/C(C)=C/C
InChIInChI=1S/C16H23NO3S/c1-6-13(4)16(5,18)15(7-2)17-21(19,20)14-10-8-12(3)9-11-14/h6-11,17-18H,1-5H3/p+1/b13-6+,15-7-
InChIKeyUZVCSKUKTRYREC-CZWUKLLNSA-O
XLogP2.63
TPSA69.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium with MolForge

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Related Compounds

(4-methylphenyl)sulfonylurea;urea
CID 160676948
[(3E)-4,5,5-trimethylhexa-1,3-dien-2-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 10688340
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849
4-methyl-N-[(E)-prop-1-enyl]benzenesulfonamide
CID 70973991
1-amino-3-(4-methylphenyl)sulfonylthiourea
CID 91622634
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
4-methyl-N-[2-(4-methylphenyl)-1-oxopropan-2-yl]benzenesulfonamide
CID 101403953
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
N'-[(4-tert-butylphenyl)methyl]-N-(4-methylphenyl)sulfonylethanimidamide
CID 20803157
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849

Frequently Asked Questions

What is the IUPAC name of [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium?
The IUPAC name of [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium (CID 138980174) is [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium.
What is the SMILES notation for [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium?
The canonical SMILES for [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium is C/C=C(\NS(=O)(=O)c1ccc(C)cc1)C(C)([OH2+])/C(C)=C/C.
What is the InChIKey of [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium?
The InChIKey is UZVCSKUKTRYREC-CZWUKLLNSA-O. The full InChI is InChI=1S/C16H23NO3S/c1-6-13(4)16(5,18)15(7-2)17-21(19,20)14-10-8-12(3)9-11-14/h6-11,17-18H,1-5H3/p+1/b13-6+,15-7-.
What are the key properties of [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium?
[(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium has a molecular weight of 310.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5E)-4,5-dimethyl-3-[(4-methylphenyl)sulfonylamino]hepta-2,5-dien-4-yl]oxidanium is sourced from PubChem (CID 138980174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).