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

C26H25ClFN3O5S2 — CID 71666828

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

N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (PubChem CID 71666828) has the molecular formula C26H25ClFN3O5S2 and a molecular weight of 578.09 g/mol. Its IUPAC name is N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• PubChem CID: 71666828
• Molecular Formula: C26H25ClFN3O5S2
• Molecular Weight: 578.09 g/mol
• Exact Mass: 577.09
• IUPAC Name: N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
• SMILES: CC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3Cl)cc2C12CCS(=O)(=O)CC2
• InChI: InChI=1S/C26H25ClFN3O5S2/c1-17-26(10-13-37(33,34)14-11-26)21-15-18(25(32)30-16-23-22(27)3-2-12-29-23)4-9-24(21)31(17)38(35,36)20-7-5-19(28)6-8-20/h2-9,12,15,17H,10-11,13-14,16H2,1H3,(H,30,32)
• InChIKey: NARLODCBOFKVCZ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 113.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.09
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?

The IUPAC name of N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide (CID 71666828) is N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide.

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

The canonical SMILES for N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is CC1N(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-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide?

The InChIKey is NARLODCBOFKVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O5S2/c1-17-26(10-13-37(33,34)14-11-26)21-15-18(25(32)30-16-23-22(27)3-2-12-29-23)4-9-24(21)31(17)38(35,36)20-7-5-19(28)6-8-20/h2-9,12,15,17H,10-11,13-14,16H2,1H3,(H,30,32).

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

N-[(3-chloro-2-pyridinyl)methyl]-1-(4-fluorophenyl)sulfonyl-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide has a molecular weight of 578.09 g/mol, XLogP of 3.85, 5 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-2-methyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide is sourced from PubChem (CID 71666828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).