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

C24H20N4O5S3 — CID 21169008

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

2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 21169008) has the molecular formula C24H20N4O5S3 and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 21169008
• Molecular Formula: C24H20N4O5S3
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.06
• IUPAC Name: 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(SCC(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)cc1
• InChI: InChI=1S/C24H20N4O5S3/c1-16-5-11-21(12-6-16)36(32,33)27-18-7-9-20(10-8-18)34-15-23(29)26-24-25-22(14-35-24)17-3-2-4-19(13-17)28(30)31/h2-14,27H,15H2,1H3,(H,25,26,29)
• InChIKey: BNXWLBGPMCBMSD-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 131.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.56
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]acetamide?

The IUPAC name of 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 21169008) is 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(S(=O)(=O)Nc2ccc(SCC(=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]acetamide?

The InChIKey is BNXWLBGPMCBMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S3/c1-16-5-11-21(12-6-16)36(32,33)27-18-7-9-20(10-8-18)34-15-23(29)26-24-25-22(14-35-24)17-3-2-4-19(13-17)28(30)31/h2-14,27H,15H2,1H3,(H,25,26,29).

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

2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 540.65 g/mol, XLogP of 5.56, 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]acetamide is sourced from PubChem (CID 21169008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).