3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid

C30H29ClN2O7S2 — CID 71667831

About 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid

3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid (PubChem CID 71667831) has the molecular formula C30H29ClN2O7S2 and a molecular weight of 629.16 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid
• PubChem CID: 71667831
• Molecular Formula: C30H29ClN2O7S2
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.11
• IUPAC Name: 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid
• SMILES: C=CCC1N(S(=O)(=O)c2cccc(C(=O)O)c2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCS(=O)(=O)CC2
• InChI: InChI=1S/C30H29ClN2O7S2/c1-2-6-27-30(13-15-41(37,38)16-14-30)24-18-20(28(34)32-19-22-7-3-4-10-25(22)31)11-12-26(24)33(27)42(39,40)23-9-5-8-21(17-23)29(35)36/h2-5,7-12,17-18,27H,1,6,13-16,19H2,(H,32,34)(H,35,36)
• InChIKey: SOUPSBHBAXLZFE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 137.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid?

The IUPAC name of 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid (CID 71667831) is 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid.

What is the SMILES notation for 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid?

The canonical SMILES for 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid is C=CCC1N(S(=O)(=O)c2cccc(C(=O)O)c2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCS(=O)(=O)CC2.

What is the InChIKey of 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid?

The InChIKey is SOUPSBHBAXLZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O7S2/c1-2-6-27-30(13-15-41(37,38)16-14-30)24-18-20(28(34)32-19-22-7-3-4-10-25(22)31)11-12-26(24)33(27)42(39,40)23-9-5-8-21(17-23)29(35)36/h2-5,7-12,17-18,27H,1,6,13-16,19H2,(H,32,34)(H,35,36).

What are the key properties of 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid?

3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid has a molecular weight of 629.16 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2-chlorophenyl)methylcarbamoyl]-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 71667831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).