N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide

C27H26FN3O5S2 — CID 162649425

About N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide (PubChem CID 162649425) has the molecular formula C27H26FN3O5S2 and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
• PubChem CID: 162649425
• Molecular Formula: C27H26FN3O5S2
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.13
• IUPAC Name: N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
• InChI: InChI=1S/C27H26FN3O5S2/c28-20-5-8-22(9-6-20)38(35,36)31-24-10-7-21(30-26(32)19-2-1-13-29-17-19)16-23(24)27(25(31)18-3-4-18)11-14-37(33,34)15-12-27/h1-2,5-10,13,16-18,25H,3-4,11-12,14-15H2,(H,30,32)
• InChIKey: KZBULHLXXDUPOE-UHFFFAOYSA-N
• XLogP: 3.91
• 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	555.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide (CID 162649425) is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1.

What is the InChIKey of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?

The InChIKey is KZBULHLXXDUPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S2/c28-20-5-8-22(9-6-20)38(35,36)31-24-10-7-21(30-26(32)19-2-1-13-29-17-19)16-23(24)27(25(31)18-3-4-18)11-14-37(33,34)15-12-27/h1-2,5-10,13,16-18,25H,3-4,11-12,14-15H2,(H,30,32).

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

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 162649425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).