1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene

C13H15NO4S — CID 15695750

IUPAC1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene
SMILESCC(=C\[N+](=O)[O-])/C(C)=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO4S/c1-10-4-6-13(7-5-10)19(17,18)9-12(3)11(2)8-14(15)16/h4-9H,1-3H3/b11-8+,12-9+
InChIKeyOPYGSGQRIGQOIZ-HZOWPXDZSA-N
MW281.33 g/mol
LogP2.85
Rot. Bonds4

About 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene

1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene (PubChem CID 15695750) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene
PubChem CID15695750
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene
SMILESCC(=C\[N+](=O)[O-])/C(C)=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO4S/c1-10-4-6-13(7-5-10)19(17,18)9-12(3)11(2)8-14(15)16/h4-9H,1-3H3/b11-8+,12-9+
InChIKeyOPYGSGQRIGQOIZ-HZOWPXDZSA-N
XLogP2.85
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dichloroethenylsulfonyl)-4-methylbenzene
CID 586997
1-methyl-4-(2-methylbuta-1,3-dienylsulfonyl)benzene
CID 85299579
2-methyl-3-(4-methylphenyl)sulfonylprop-2-en-1-ol
CID 14296310
1-methyl-4-[(Z)-2-(4-methylphenyl)sulfonyl-1-phenylethenyl]benzene
CID 102129637
1-N',1-N'-dimethyl-2-(4-methylphenyl)sulfonylethene-1,1-diamine
CID 70609984
2-(4-methylphenyl)sulfonylethenone
CID 54505790
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
1-[(E)-2-chloro-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylbenzene
CID 141461209
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
(E)-N-methyl-2-(4-methylphenyl)sulfonyl-1-phenylethenamine
CID 24972823
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310
(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate
CID 134098337

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene (CID 15695750) is 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene is CC(=C\[N+](=O)[O-])/C(C)=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene?
The InChIKey is OPYGSGQRIGQOIZ-HZOWPXDZSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-10-4-6-13(7-5-10)19(17,18)9-12(3)11(2)8-14(15)16/h4-9H,1-3H3/b11-8+,12-9+.
What are the key properties of 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene?
1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene has a molecular weight of 281.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-2,3-dimethyl-4-nitrobuta-1,3-dienyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 15695750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).