4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide

C26H28N2O4S2 — CID 3453336

IUPAC4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28N2O4S2/c1-5-19-27(33(29,30)23-15-11-21(3)12-16-23)25-9-7-8-10-26(25)28(20-6-2)34(31,32)24-17-13-22(4)14-18-24/h5-18H,1-2,19-20H2,3-4H3
InChIKeyWLHVFPKZYDQKGS-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.07
Rot. Bonds10

About 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide

4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 3453336) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID3453336
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28N2O4S2/c1-5-19-27(33(29,30)23-15-11-21(3)12-16-23)25-9-7-8-10-26(25)28(20-6-2)34(31,32)24-17-13-22(4)14-18-24/h5-18H,1-2,19-20H2,3-4H3
InChIKeyWLHVFPKZYDQKGS-UHFFFAOYSA-N
XLogP5.07
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide (CID 3453336) is 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccccc1N(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is WLHVFPKZYDQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c1-5-19-27(33(29,30)23-15-11-21(3)12-16-23)25-9-7-8-10-26(25)28(20-6-2)34(31,32)24-17-13-22(4)14-18-24/h5-18H,1-2,19-20H2,3-4H3.
What are the key properties of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide?
4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 496.65 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 3453336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).