2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C25H22N4O5S3 — CID 21169815

About 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 21169815) has the molecular formula C25H22N4O5S3 and a molecular weight of 554.68 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 21169815
• Molecular Formula: C25H22N4O5S3
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.08
• IUPAC Name: 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)cc1
• InChI: InChI=1S/C25H22N4O5S3/c1-16-6-12-22(13-7-16)37(33,34)28-19-8-10-21(11-9-19)36-17(2)24(30)27-25-26-23(15-35-25)18-4-3-5-20(14-18)29(31)32/h3-15,17,28H,1-2H3,(H,26,27,30)
• InChIKey: FZKIPWDRMZCVNH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 131.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 21169815) is 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is Cc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)cc1.

What is the InChIKey of 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is FZKIPWDRMZCVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S3/c1-16-6-12-22(13-7-16)37(33,34)28-19-8-10-21(11-9-19)36-17(2)24(30)27-25-26-23(15-35-25)18-4-3-5-20(14-18)29(31)32/h3-15,17,28H,1-2H3,(H,26,27,30).

What are the key properties of 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?

2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 554.68 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 21169815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).