3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide

C18H14ClIN2O3S2 — CID 44994731

About 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide

3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 44994731) has the molecular formula C18H14ClIN2O3S2 and a molecular weight of 532.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 44994731
• Molecular Formula: C18H14ClIN2O3S2
• Molecular Weight: 532.81 g/mol
• Exact Mass: 531.92
• IUPAC Name: 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(I)cc2)cs1
• InChI: InChI=1S/C18H14ClIN2O3S2/c19-13-3-7-15(8-4-13)27(24,25)10-9-17(23)22-18-21-16(11-26-18)12-1-5-14(20)6-2-12/h1-8,11H,9-10H2,(H,21,22,23)
• InChIKey: WNAXVBIFRWQODQ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.81
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide (CID 44994731) is 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide is O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(I)cc2)cs1.

What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is WNAXVBIFRWQODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClIN2O3S2/c19-13-3-7-15(8-4-13)27(24,25)10-9-17(23)22-18-21-16(11-26-18)12-1-5-14(20)6-2-12/h1-8,11H,9-10H2,(H,21,22,23).

What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide?

3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 532.81 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)sulfonyl-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 44994731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).