4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide

C36H50N2O4S2 — CID 132549246

IUPAC4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide
SMILESC=C=C[C@@H](CCCCC)N(C/C=C/CN([C@@H](C=C=C)CCCCC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H50N2O4S2/c1-7-11-13-19-33(17-9-3)37(43(39,40)35-25-21-31(5)22-26-35)29-15-16-30-38(34(18-10-4)20-14-12-8-2)44(41,42)36-27-23-32(6)24-28-36/h15-18,21-28,33-34H,3-4,7-8,11-14,19-20,29-30H2,1-2,5-6H3/b16-15+/t33-,34-/m0/s1
InChIKeyFIYJBXQTFZEDIL-NIZKTEBQSA-N
MW638.94 g/mol
LogP8.12
Rot. Bonds20

About 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide

4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide (PubChem CID 132549246) has the molecular formula C36H50N2O4S2 and a molecular weight of 638.94 g/mol. Its IUPAC name is 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide
PubChem CID132549246
Molecular FormulaC36H50N2O4S2
Molecular Weight638.94 g/mol
Exact Mass638.32
IUPAC Name4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide
SMILESC=C=C[C@@H](CCCCC)N(C/C=C/CN([C@@H](C=C=C)CCCCC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H50N2O4S2/c1-7-11-13-19-33(17-9-3)37(43(39,40)35-25-21-31(5)22-26-35)29-15-16-30-38(34(18-10-4)20-14-12-8-2)44(41,42)36-27-23-32(6)24-28-36/h15-18,21-28,33-34H,3-4,7-8,11-14,19-20,29-30H2,1-2,5-6H3/b16-15+/t33-,34-/m0/s1
InChIKeyFIYJBXQTFZEDIL-NIZKTEBQSA-N
XLogP8.12
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.94
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide (CID 132549246) is 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide is C=C=C[C@@H](CCCCC)N(C/C=C/CN([C@@H](C=C=C)CCCCC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide?
The InChIKey is FIYJBXQTFZEDIL-NIZKTEBQSA-N. The full InChI is InChI=1S/C36H50N2O4S2/c1-7-11-13-19-33(17-9-3)37(43(39,40)35-25-21-31(5)22-26-35)29-15-16-30-38(34(18-10-4)20-14-12-8-2)44(41,42)36-27-23-32(6)24-28-36/h15-18,21-28,33-34H,3-4,7-8,11-14,19-20,29-30H2,1-2,5-6H3/b16-15+/t33-,34-/m0/s1.
What are the key properties of 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide?
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide has a molecular weight of 638.94 g/mol, XLogP of 8.12, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonyl-[(4R)-nona-1,2-dien-4-yl]amino]but-2-enyl]-N-[(4R)-nona-1,2-dien-4-yl]benzenesulfonamide is sourced from PubChem (CID 132549246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).