3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

C35H31N5O7S2 — CID 19131605

About 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 19131605) has the molecular formula C35H31N5O7S2 and a molecular weight of 697.80 g/mol. Its IUPAC name is 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 19131605
• Molecular Formula: C35H31N5O7S2
• Molecular Weight: 697.80 g/mol
• Exact Mass: 697.17
• IUPAC Name: 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1ccc(C2=C(C#N)C(=O)N(C3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)cc1
• InChI: InChI=1S/C35H31N5O7S2/c1-38(2)49(45,46)29-11-7-8-24(18-29)33-25(21-39(37-33)26-9-5-4-6-10-26)19-30-32(23-12-14-28(47-3)15-13-23)31(20-36)35(42)40(34(30)41)27-16-17-48(43,44)22-27/h4-15,18-19,21,27H,16-17,22H2,1-3H3/b30-19-
• InChIKey: YTOVXSCSWMLLHN-FSGOGVSDSA-N
• XLogP: 3.71
• TPSA: 159.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.80
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 19131605) is 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is COc1ccc(C2=C(C#N)C(=O)N(C3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)cc1.

What is the InChIKey of 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is YTOVXSCSWMLLHN-FSGOGVSDSA-N. The full InChI is InChI=1S/C35H31N5O7S2/c1-38(2)49(45,46)29-11-7-8-24(18-29)33-25(21-39(37-33)26-9-5-4-6-10-26)19-30-32(23-12-14-28(47-3)15-13-23)31(20-36)35(42)40(34(30)41)27-16-17-48(43,44)22-27/h4-15,18-19,21,27H,16-17,22H2,1-3H3/b30-19-.

What are the key properties of 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide?

3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 697.80 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-[5-cyano-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxo-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 19131605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).