4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide

C29H39N3O8S3 — CID 10532319

About 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide (PubChem CID 10532319) has the molecular formula C29H39N3O8S3 and a molecular weight of 653.85 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide
• PubChem CID: 10532319
• Molecular Formula: C29H39N3O8S3
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.19
• IUPAC Name: 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NCCOCCN(CCOCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H39N3O8S3/c1-24-4-10-27(11-5-24)41(33,34)30-16-20-39-22-18-32(43(37,38)29-14-8-26(3)9-15-29)19-23-40-21-17-31-42(35,36)28-12-6-25(2)7-13-28/h4-15,30-31H,16-23H2,1-3H3
• InChIKey: YWUPRVJNFMZJBZ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide (CID 10532319) is 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCOCCN(CCOCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide?

The InChIKey is YWUPRVJNFMZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O8S3/c1-24-4-10-27(11-5-24)41(33,34)30-16-20-39-22-18-32(43(37,38)29-14-8-26(3)9-15-29)19-23-40-21-17-31-42(35,36)28-12-6-25(2)7-13-28/h4-15,30-31H,16-23H2,1-3H3.

What are the key properties of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide?

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide has a molecular weight of 653.85 g/mol, XLogP of 2.59, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 10532319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).