4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide

C26H27FN2O5S2 — CID 10174813

IUPAC4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
InChIInChI=1S/C26H27FN2O5S2/c1-3-18-10-13-20(14-11-18)36(33,34)28-23-8-6-16-29(26(23)30)24-15-12-19(17-22(24)27)21-7-4-5-9-25(21)35(2,31)32/h4-5,7,9-15,17,23,28H,3,6,8,16H2,1-2H3
InChIKeyNFZVESXQRHJOBL-UHFFFAOYSA-N
MW530.64 g/mol
LogP3.93
Rot. Bonds7

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

4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide (PubChem CID 10174813) has the molecular formula C26H27FN2O5S2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
PubChem CID10174813
Molecular FormulaC26H27FN2O5S2
Molecular Weight530.64 g/mol
Exact Mass530.13
IUPAC Name4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1
InChIInChI=1S/C26H27FN2O5S2/c1-3-18-10-13-20(14-11-18)36(33,34)28-23-8-6-16-29(26(23)30)24-15-12-19(17-22(24)27)21-7-4-5-9-25(21)35(2,31)32/h4-5,7,9-15,17,23,28H,3,6,8,16H2,1-2H3
InChIKeyNFZVESXQRHJOBL-UHFFFAOYSA-N
XLogP3.93
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide (CID 10174813) is 4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide is CCc1ccc(S(=O)(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)cc1.
What is the InChIKey of 4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide?
The InChIKey is NFZVESXQRHJOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5S2/c1-3-18-10-13-20(14-11-18)36(33,34)28-23-8-6-16-29(26(23)30)24-15-12-19(17-22(24)27)21-7-4-5-9-25(21)35(2,31)32/h4-5,7,9-15,17,23,28H,3,6,8,16H2,1-2H3.
What are the key properties of 4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide?
4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide has a molecular weight of 530.64 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 10174813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).