N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

C20H19ClIN3O4S — CID 19550046

About N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (PubChem CID 19550046) has the molecular formula C20H19ClIN3O4S and a molecular weight of 559.81 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
• PubChem CID: 19550046
• Molecular Formula: C20H19ClIN3O4S
• Molecular Weight: 559.81 g/mol
• Exact Mass: 558.98
• IUPAC Name: N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
• SMILES: COc1cc(NC(=O)CCn2cc(I)c(C)n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C20H19ClIN3O4S/c1-13-19(22)12-25(24-13)8-7-20(26)23-15-9-16(29-2)11-18(10-15)30(27,28)17-5-3-14(21)4-6-17/h3-6,9-12H,7-8H2,1-2H3,(H,23,26)
• InChIKey: XWCJLFFODMPRPY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.81
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?

The IUPAC name of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (CID 19550046) is N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?

The canonical SMILES for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is COc1cc(NC(=O)CCn2cc(I)c(C)n2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?

The InChIKey is XWCJLFFODMPRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClIN3O4S/c1-13-19(22)12-25(24-13)8-7-20(26)23-15-9-16(29-2)11-18(10-15)30(27,28)17-5-3-14(21)4-6-17/h3-6,9-12H,7-8H2,1-2H3,(H,23,26).

What are the key properties of N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?

N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide has a molecular weight of 559.81 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19550046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).