1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

C23H19ClN4O4S — CID 69140426

About 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one

1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (PubChem CID 69140426) has the molecular formula C23H19ClN4O4S and a molecular weight of 482.95 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
• PubChem CID: 69140426
• Molecular Formula: C23H19ClN4O4S
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.08
• IUPAC Name: 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
• SMILES: O=C(C=C(O)c1ncn[nH]1)c1cc(CCc2ccccc2)cn1S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H19ClN4O4S/c24-18-8-10-19(11-9-18)33(31,32)28-14-17(7-6-16-4-2-1-3-5-16)12-20(28)21(29)13-22(30)23-25-15-26-27-23/h1-5,8-15,30H,6-7H2,(H,25,26,27)
• InChIKey: HYLOQZRWJDILGU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?

The IUPAC name of 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one (CID 69140426) is 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one.

What is the SMILES notation for 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?

The canonical SMILES for 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ncn[nH]1)c1cc(CCc2ccccc2)cn1S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?

The InChIKey is HYLOQZRWJDILGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S/c24-18-8-10-19(11-9-18)33(31,32)28-14-17(7-6-16-4-2-1-3-5-16)12-20(28)21(29)13-22(30)23-25-15-26-27-23/h1-5,8-15,30H,6-7H2,(H,25,26,27).

What are the key properties of 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one?

1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one has a molecular weight of 482.95 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).