3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one

C23H25FN2O3S — CID 40940230

IUPAC3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one
SMILESCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21
InChIInChI=1S/C23H25FN2O3S/c1-3-25-15-22(30(28,29)17-9-5-4-6-10-17)23(27)18-12-19(24)21(13-20(18)25)26-11-7-8-16(2)14-26/h4-6,9-10,12-13,15-16H,3,7-8,11,14H2,1-2H3/t16-/m1/s1
InChIKeyXEPTVJPFWOHZGA-MRXNPFEDSA-N
MW428.53 g/mol
LogP4.23
Rot. Bonds4

About 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one

3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one (PubChem CID 40940230) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one
PubChem CID40940230
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one
SMILESCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21
InChIInChI=1S/C23H25FN2O3S/c1-3-25-15-22(30(28,29)17-9-5-4-6-10-17)23(27)18-12-19(24)21(13-20(18)25)26-11-7-8-16(2)14-26/h4-6,9-10,12-13,15-16H,3,7-8,11,14H2,1-2H3/t16-/m1/s1
InChIKeyXEPTVJPFWOHZGA-MRXNPFEDSA-N
XLogP4.23
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one?
The IUPAC name of 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one (CID 40940230) is 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one is CCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21.
What is the InChIKey of 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one?
The InChIKey is XEPTVJPFWOHZGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-3-25-15-22(30(28,29)17-9-5-4-6-10-17)23(27)18-12-19(24)21(13-20(18)25)26-11-7-8-16(2)14-26/h4-6,9-10,12-13,15-16H,3,7-8,11,14H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one?
3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one has a molecular weight of 428.53 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one is sourced from PubChem (CID 40940230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).