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

C27H27FN4O4S2 — CID 162650892

IUPACN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
SMILES[H]N=S1(=O)CCC2(CC1)c1cc(NC(=O)c3cccnc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C27H27FN4O4S2/c28-20-5-8-22(9-6-20)38(35,36)32-24-10-7-21(31-26(33)19-2-1-13-30-17-19)16-23(24)27(25(32)18-3-4-18)11-14-37(29,34)15-12-27/h1-2,5-10,13,16-18,25,29H,3-4,11-12,14-15H2,(H,31,33)
InChIKeyJTLIUTFVVQLNNM-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.54
Rot. Bonds5

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

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide (PubChem CID 162650892) has the molecular formula C27H27FN4O4S2 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
PubChem CID162650892
Molecular FormulaC27H27FN4O4S2
Molecular Weight554.67 g/mol
Exact Mass554.15
IUPAC NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
SMILES[H]N=S1(=O)CCC2(CC1)c1cc(NC(=O)c3cccnc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C27H27FN4O4S2/c28-20-5-8-22(9-6-20)38(35,36)32-24-10-7-21(31-26(33)19-2-1-13-30-17-19)16-23(24)27(25(32)18-3-4-18)11-14-37(29,34)15-12-27/h1-2,5-10,13,16-18,25,29H,3-4,11-12,14-15H2,(H,31,33)
InChIKeyJTLIUTFVVQLNNM-UHFFFAOYSA-N
XLogP4.54
TPSA120.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
1-(3-cyanophenyl)sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]methyl]-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
CID 86274853
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-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
CID 162656174
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162660654
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

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide (CID 162650892) is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-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'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide is [H]N=S1(=O)CCC2(CC1)c1cc(NC(=O)c3cccnc3)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.
What is the InChIKey of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
The InChIKey is JTLIUTFVVQLNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S2/c28-20-5-8-22(9-6-20)38(35,36)32-24-10-7-21(31-26(33)19-2-1-13-30-17-19)16-23(24)27(25(32)18-3-4-18)11-14-37(29,34)15-12-27/h1-2,5-10,13,16-18,25,29H,3-4,11-12,14-15H2,(H,31,33).
What are the key properties of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide has a molecular weight of 554.67 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 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'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 162650892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).