5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide

C24H30FN3O4S2 — CID 58689298

IUPAC5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)cc1
InChIInChI=1S/C24H30FN3O4S2/c1-16-2-8-21(9-3-16)34(30,31)28-19-6-4-18(5-7-19)27-23(29)22-14-17(25)15-26-24(22)32-20-10-12-33-13-11-20/h2-3,8-9,14-15,18-20,28H,4-7,10-13H2,1H3,(H,27,29)
InChIKeyFCCBCGBOQKJJRB-UHFFFAOYSA-N
MW507.65 g/mol
LogP3.82
Rot. Bonds7

About 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide

5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide (PubChem CID 58689298) has the molecular formula C24H30FN3O4S2 and a molecular weight of 507.65 g/mol. Its IUPAC name is 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
PubChem CID58689298
Molecular FormulaC24H30FN3O4S2
Molecular Weight507.65 g/mol
Exact Mass507.17
IUPAC Name5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)cc1
InChIInChI=1S/C24H30FN3O4S2/c1-16-2-8-21(9-3-16)34(30,31)28-19-6-4-18(5-7-19)27-23(29)22-14-17(25)15-26-24(22)32-20-10-12-33-13-11-20/h2-3,8-9,14-15,18-20,28H,4-7,10-13H2,1H3,(H,27,29)
InChIKeyFCCBCGBOQKJJRB-UHFFFAOYSA-N
XLogP3.82
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide (CID 58689298) is 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide is Cc1ccc(S(=O)(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)cc1.
What is the InChIKey of 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
The InChIKey is FCCBCGBOQKJJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4S2/c1-16-2-8-21(9-3-16)34(30,31)28-19-6-4-18(5-7-19)27-23(29)22-14-17(25)15-26-24(22)32-20-10-12-33-13-11-20/h2-3,8-9,14-15,18-20,28H,4-7,10-13H2,1H3,(H,27,29).
What are the key properties of 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide?
5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide has a molecular weight of 507.65 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]-2-(thian-4-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 58689298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).