N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide

C18H23NO2S — CID 11573278

IUPACN-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide
SMILESCC1=C(C)CC(/C=C/CNS(=O)(=O)c2ccc(C)cc2)=CC1
InChIInChI=1S/C18H23NO2S/c1-14-6-10-18(11-7-14)22(20,21)19-12-4-5-17-9-8-15(2)16(3)13-17/h4-7,9-11,19H,8,12-13H2,1-3H3/b5-4+
InChIKeyMVNACKCJBPIVEJ-SNAWJCMRSA-N
MW317.45 g/mol
LogP3.89
Rot. Bonds5

About N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide

N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 11573278) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide
PubChem CID11573278
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC NameN-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide
SMILESCC1=C(C)CC(/C=C/CNS(=O)(=O)c2ccc(C)cc2)=CC1
InChIInChI=1S/C18H23NO2S/c1-14-6-10-18(11-7-14)22(20,21)19-12-4-5-17-9-8-15(2)16(3)13-17/h4-7,9-11,19H,8,12-13H2,1-3H3/b5-4+
InChIKeyMVNACKCJBPIVEJ-SNAWJCMRSA-N
XLogP3.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 24755429
N-[(E)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 13215821
4-methyl-N-[(2Z,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
CID 10519274
N-[(E)-3-(3-fluorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 44546125
4-(4-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 70038697
N-[(Z)-8-hydroxyoct-2-en-6-ynyl]-4-methylbenzenesulfonamide
CID 122390713
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 47190253
N-(3-cyclohexylideneprop-2-enyl)-4-methylbenzenesulfonamide
CID 11130078
N-[(2E,6E)-2,6-dimethylocta-2,6-dienyl]-4-methylbenzenesulfonamide
CID 101397381
N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide
CID 125499199

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide (CID 11573278) is N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide is CC1=C(C)CC(/C=C/CNS(=O)(=O)c2ccc(C)cc2)=CC1.
What is the InChIKey of N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is MVNACKCJBPIVEJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-14-6-10-18(11-7-14)22(20,21)19-12-4-5-17-9-8-15(2)16(3)13-17/h4-7,9-11,19H,8,12-13H2,1-3H3/b5-4+.
What are the key properties of N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide?
N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 317.45 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4,5-dimethylcyclohexa-1,4-dien-1-yl)prop-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11573278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).