3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

C25H22FN3O6S3 — CID 69142269

IUPAC3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(F)(c3cc(-c4ccon4)sc3S(N)(=O)=O)C2=O)cc1
InChIInChI=1S/C25H22FN3O6S3/c1-37(31,32)22-6-3-2-5-18(22)16-7-9-17(10-8-16)29-13-4-12-25(26,24(29)30)19-15-21(20-11-14-35-28-20)36-23(19)38(27,33)34/h2-3,5-11,14-15H,4,12-13H2,1H3,(H2,27,33,34)
InChIKeyIBFIGNQCZSYZFC-UHFFFAOYSA-N
MW575.67 g/mol
LogP4.11
Rot. Bonds6

About 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 69142269) has the molecular formula C25H22FN3O6S3 and a molecular weight of 575.67 g/mol. Its IUPAC name is 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
PubChem CID69142269
Molecular FormulaC25H22FN3O6S3
Molecular Weight575.67 g/mol
Exact Mass575.07
IUPAC Name3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(F)(c3cc(-c4ccon4)sc3S(N)(=O)=O)C2=O)cc1
InChIInChI=1S/C25H22FN3O6S3/c1-37(31,32)22-6-3-2-5-18(22)16-7-9-17(10-8-16)29-13-4-12-25(26,24(29)30)19-15-21(20-11-14-35-28-20)36-23(19)38(27,33)34/h2-3,5-11,14-15H,4,12-13H2,1H3,(H2,27,33,34)
InChIKeyIBFIGNQCZSYZFC-UHFFFAOYSA-N
XLogP4.11
TPSA140.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 69142269) is 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is CS(=O)(=O)c1ccccc1-c1ccc(N2CCCC(F)(c3cc(-c4ccon4)sc3S(N)(=O)=O)C2=O)cc1.
What is the InChIKey of 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is IBFIGNQCZSYZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O6S3/c1-37(31,32)22-6-3-2-5-18(22)16-7-9-17(10-8-16)29-13-4-12-25(26,24(29)30)19-15-21(20-11-14-35-28-20)36-23(19)38(27,33)34/h2-3,5-11,14-15H,4,12-13H2,1H3,(H2,27,33,34).
What are the key properties of 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 575.67 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 69142269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).