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

C25H22FN3O6S3 — CID 10289856

IUPACN-[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)(NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)cc1
InChIInChI=1S/C25H22FN3O6S3/c1-37(31,32)22-6-3-2-5-19(22)17-7-9-18(10-8-17)29-15-4-14-25(26,24(29)30)28-38(33,34)23-12-11-21(36-23)20-13-16-35-27-20/h2-3,5-13,16,28H,4,14-15H2,1H3
InChIKeyJCFDKZWPWFQXJJ-UHFFFAOYSA-N
MW575.67 g/mol
LogP4.24
Rot. Bonds7

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

N-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 10289856) has the molecular formula C25H22FN3O6S3 and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
PubChem CID10289856
Molecular FormulaC25H22FN3O6S3
Molecular Weight575.67 g/mol
Exact Mass575.07
IUPAC NameN-[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)(NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)cc1
InChIInChI=1S/C25H22FN3O6S3/c1-37(31,32)22-6-3-2-5-19(22)17-7-9-18(10-8-17)29-15-4-14-25(26,24(29)30)28-38(33,34)23-12-11-21(36-23)20-13-16-35-27-20/h2-3,5-13,16,28H,4,14-15H2,1H3
InChIKeyJCFDKZWPWFQXJJ-UHFFFAOYSA-N
XLogP4.24
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 10289856) is N-[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 N-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[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)(NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)cc1.
What is the InChIKey of N-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is JCFDKZWPWFQXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O6S3/c1-37(31,32)22-6-3-2-5-19(22)17-7-9-18(10-8-17)29-15-4-14-25(26,24(29)30)28-38(33,34)23-12-11-21(36-23)20-13-16-35-27-20/h2-3,5-13,16,28H,4,14-15H2,1H3.
What are the key properties of N-[3-fluoro-1-[4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
N-[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 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 10289856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).