6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide

C21H24FN3O3S — CID 121251849

IUPAC6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(F)n2)c(C2=CCCCC2)n1
InChIInChI=1S/C21H24FN3O3S/c1-21(2,3)16-13-12-15(19(23-16)14-8-5-4-6-9-14)20(26)25-29(27,28)18-11-7-10-17(22)24-18/h7-8,10-13H,4-6,9H2,1-3H3,(H,25,26)
InChIKeyKBTHYUMNVYBCMW-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.99
Rot. Bonds4

About 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide

6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (PubChem CID 121251849) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
PubChem CID121251849
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(F)n2)c(C2=CCCCC2)n1
InChIInChI=1S/C21H24FN3O3S/c1-21(2,3)16-13-12-15(19(23-16)14-8-5-4-6-9-14)20(26)25-29(27,28)18-11-7-10-17(22)24-18/h7-8,10-13H,4-6,9H2,1-3H3,(H,25,26)
InChIKeyKBTHYUMNVYBCMW-UHFFFAOYSA-N
XLogP3.99
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (CID 121251849) is 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(F)n2)c(C2=CCCCC2)n1.
What is the InChIKey of 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
The InChIKey is KBTHYUMNVYBCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-21(2,3)16-13-12-15(19(23-16)14-8-5-4-6-9-14)20(26)25-29(27,28)18-11-7-10-17(22)24-18/h7-8,10-13H,4-6,9H2,1-3H3,(H,25,26).
What are the key properties of 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(cyclohexen-1-yl)-N-[(6-fluoro-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 121251849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).