N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide

C27H24FN3O5S2 — CID 10289690

IUPACN-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cnc4ccccc4c3)C2=O)c(F)c1
InChIInChI=1S/C27H24FN3O5S2/c1-37(33,34)26-11-5-3-8-21(26)18-12-13-25(22(28)16-18)31-14-6-10-24(27(31)32)30-38(35,36)20-15-19-7-2-4-9-23(19)29-17-20/h2-5,7-9,11-13,15-17,24,30H,6,10,14H2,1H3
InChIKeyKXBJMWBQLDLYSF-UHFFFAOYSA-N
MW553.64 g/mol
LogP3.92
Rot. Bonds6

About N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide

N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide (PubChem CID 10289690) has the molecular formula C27H24FN3O5S2 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide
PubChem CID10289690
Molecular FormulaC27H24FN3O5S2
Molecular Weight553.64 g/mol
Exact Mass553.11
IUPAC NameN-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cnc4ccccc4c3)C2=O)c(F)c1
InChIInChI=1S/C27H24FN3O5S2/c1-37(33,34)26-11-5-3-8-21(26)18-12-13-25(22(28)16-18)31-14-6-10-24(27(31)32)30-38(35,36)20-15-19-7-2-4-9-23(19)29-17-20/h2-5,7-9,11-13,15-17,24,30H,6,10,14H2,1H3
InChIKeyKXBJMWBQLDLYSF-UHFFFAOYSA-N
XLogP3.92
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide?
The IUPAC name of N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide (CID 10289690) is N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide.
What is the SMILES notation for N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide?
The canonical SMILES for N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide is CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(NS(=O)(=O)c3cnc4ccccc4c3)C2=O)c(F)c1.
What is the InChIKey of N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide?
The InChIKey is KXBJMWBQLDLYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5S2/c1-37(33,34)26-11-5-3-8-21(26)18-12-13-25(22(28)16-18)31-14-6-10-24(27(31)32)30-38(35,36)20-15-19-7-2-4-9-23(19)29-17-20/h2-5,7-9,11-13,15-17,24,30H,6,10,14H2,1H3.
What are the key properties of N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide?
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide has a molecular weight of 553.64 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide is sourced from PubChem (CID 10289690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).