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

C27H26FN3O3S2 — CID 162647697

IUPACN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C27H26FN3O3S2/c28-20-5-8-22(9-6-20)36(33,34)31-24-10-7-21(30-26(32)19-2-1-13-29-17-19)16-23(24)27(11-14-35-15-12-27)25(31)18-3-4-18/h1-2,5-10,13,16-18,25H,3-4,11-12,14-15H2,(H,30,32)
InChIKeyKDEJEQAGTXAQOD-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.23
Rot. Bonds5

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

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide (PubChem CID 162647697) has the molecular formula C27H26FN3O3S2 and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
PubChem CID162647697
Molecular FormulaC27H26FN3O3S2
Molecular Weight523.66 g/mol
Exact Mass523.14
IUPAC NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C27H26FN3O3S2/c28-20-5-8-22(9-6-20)36(33,34)31-24-10-7-21(30-26(32)19-2-1-13-29-17-19)16-23(24)27(11-14-35-15-12-27)25(31)18-3-4-18/h1-2,5-10,13,16-18,25H,3-4,11-12,14-15H2,(H,30,32)
InChIKeyKDEJEQAGTXAQOD-UHFFFAOYSA-N
XLogP5.23
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide (CID 162647697) is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1.
What is the InChIKey of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
The InChIKey is KDEJEQAGTXAQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S2/c28-20-5-8-22(9-6-20)36(33,34)31-24-10-7-21(30-26(32)19-2-1-13-29-17-19)16-23(24)27(11-14-35-15-12-27)25(31)18-3-4-18/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)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide?
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 5.23, 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)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 162647697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).