N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide

C28H27ClFN3O5S2 — CID 71667832

About N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide

N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71667832) has the molecular formula C28H27ClFN3O5S2 and a molecular weight of 604.13 g/mol. Its IUPAC name is N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide
• PubChem CID: 71667832
• Molecular Formula: C28H27ClFN3O5S2
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.11
• IUPAC Name: N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide
• SMILES: C=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3Cl)cc2C12CCS(=O)(=O)CC2
• InChI: InChI=1S/C28H27ClFN3O5S2/c1-2-4-26-28(12-15-39(35,36)16-13-28)22-17-19(27(34)32-18-24-23(29)5-3-14-31-24)6-11-25(22)33(26)40(37,38)21-9-7-20(30)8-10-21/h2-3,5-11,14,17,26H,1,4,12-13,15-16,18H2,(H,32,34)
• InChIKey: XKIYABVKOVNXFX-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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 N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide?

The IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71667832) is N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide.

What is the SMILES notation for N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide?

The canonical SMILES for N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide is C=CCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3Cl)cc2C12CCS(=O)(=O)CC2.

What is the InChIKey of N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide?

The InChIKey is XKIYABVKOVNXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O5S2/c1-2-4-26-28(12-15-39(35,36)16-13-28)22-17-19(27(34)32-18-24-23(29)5-3-14-31-24)6-11-25(22)33(26)40(37,38)21-9-7-20(30)8-10-21/h2-3,5-11,14,17,26H,1,4,12-13,15-16,18H2,(H,32,34).

What are the key properties of N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide?

N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 604.13 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-2-prop-2-enylspiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71667832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).