4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide

C36H34N4O4S2 — CID 102386798

About 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide

4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide (PubChem CID 102386798) has the molecular formula C36H34N4O4S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide
• PubChem CID: 102386798
• Molecular Formula: C36H34N4O4S2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.20
• IUPAC Name: 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Cc2ccc(C/N=C/c3ccccc3NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C36H34N4O4S2/c1-27-11-19-33(20-12-27)45(41,42)39-35-9-5-3-7-31(35)25-37-23-29-15-17-30(18-16-29)24-38-26-32-8-4-6-10-36(32)40-46(43,44)34-21-13-28(2)14-22-34/h3-22,25-26,39-40H,23-24H2,1-2H3/b37-25+,38-26+
• InChIKey: SLFIVCTUXWZMNO-USKKBRKXSA-N
• XLogP: 7.14
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide (CID 102386798) is 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/Cc2ccc(C/N=C/c3ccccc3NS(=O)(=O)c3ccc(C)cc3)cc2)cc1.

What is the InChIKey of 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide?

The InChIKey is SLFIVCTUXWZMNO-USKKBRKXSA-N. The full InChI is InChI=1S/C36H34N4O4S2/c1-27-11-19-33(20-12-27)45(41,42)39-35-9-5-3-7-31(35)25-37-23-29-15-17-30(18-16-29)24-38-26-32-8-4-6-10-36(32)40-46(43,44)34-21-13-28(2)14-22-34/h3-22,25-26,39-40H,23-24H2,1-2H3/b37-25+,38-26+.

What are the key properties of 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide?

4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide has a molecular weight of 650.83 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[[4-[[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]methyl]phenyl]methyliminomethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 102386798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).