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

C32H34N4O4S2 — CID 101241244

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

4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide (PubChem CID 101241244) has the molecular formula C32H34N4O4S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide
• PubChem CID: 101241244
• Molecular Formula: C32H34N4O4S2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.20
• IUPAC Name: 4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/CCCC/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H34N4O4S2/c1-25-13-17-29(18-14-25)41(37,38)35-31-11-5-3-9-27(31)23-33-21-7-8-22-34-24-28-10-4-6-12-32(28)36-42(39,40)30-19-15-26(2)16-20-30/h3-6,9-20,23-24,35-36H,7-8,21-22H2,1-2H3/b33-23+,34-24+
• InChIKey: DUFCROKLBOUYAE-IENBMRAWSA-N
• XLogP: 6.22
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]butyliminomethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide (CID 101241244) is 4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/CCCC/N=C/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is DUFCROKLBOUYAE-IENBMRAWSA-N. The full InChI is InChI=1S/C32H34N4O4S2/c1-25-13-17-29(18-14-25)41(37,38)35-31-11-5-3-9-27(31)23-33-21-7-8-22-34-24-28-10-4-6-12-32(28)36-42(39,40)30-19-15-26(2)16-20-30/h3-6,9-20,23-24,35-36H,7-8,21-22H2,1-2H3/b33-23+,34-24+.

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

4-methyl-N-[2-[4-[[2-[(4-methylphenyl)sulfonylamino]phenyl]methylideneamino]butyliminomethyl]phenyl]benzenesulfonamide has a molecular weight of 602.78 g/mol, XLogP of 6.22, 13 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]butyliminomethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 101241244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).