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

C27H26FN3O4S2 — CID 162660654

IUPACN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCS(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C27H26FN3O4S2/c28-20-5-8-22(9-6-20)37(34,35)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)11-14-36(33)15-12-27/h1-2,5-10,13,16-18,25H,3-4,11-12,14-15H2,(H,30,32)
InChIKeyYQBHOZRQJCVMBM-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.24
Rot. Bonds5

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

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide (PubChem CID 162660654) has the molecular formula C27H26FN3O4S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
PubChem CID162660654
Molecular FormulaC27H26FN3O4S2
Molecular Weight539.65 g/mol
Exact Mass539.13
IUPAC NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCS(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C27H26FN3O4S2/c28-20-5-8-22(9-6-20)37(34,35)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)11-14-36(33)15-12-27/h1-2,5-10,13,16-18,25H,3-4,11-12,14-15H2,(H,30,32)
InChIKeyYQBHOZRQJCVMBM-UHFFFAOYSA-N
XLogP4.24
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666685
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[5-(trifluoromethyl)pyridin-2-yl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71668147
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86275343
N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]pyridine-3-carboxamide
CID 118179235
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162647697
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162649425
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162650892
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
CID 162656174
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
CID 162670223
N-[1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-oxane]-5-yl]pyridine-3-carboxamide
CID 162672599
6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 46896683
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxo-N-[[3-(trifluoromethyl)pyridin-2-yl]methyl]spiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 71666388

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide (CID 162660654) is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)C1(CCS(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1.
What is the InChIKey of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
The InChIKey is YQBHOZRQJCVMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S2/c28-20-5-8-22(9-6-20)37(34,35)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)11-14-36(33)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'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 162660654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).