dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

C22H23FN2O7S — CID 26245227

IUPACdimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc(C(=O)OC)c1
InChIInChI=1S/C22H23FN2O7S/c1-31-21(27)15-10-16(22(28)32-2)12-18(11-15)24-20(26)14-4-3-9-25(13-14)33(29,30)19-7-5-17(23)6-8-19/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyFSJIWUCNTNSIQQ-CQSZACIVSA-N
MW478.50 g/mol
LogP2.44
Rot. Bonds6

About dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 26245227) has the molecular formula C22H23FN2O7S and a molecular weight of 478.50 g/mol. Its IUPAC name is dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID26245227
Molecular FormulaC22H23FN2O7S
Molecular Weight478.50 g/mol
Exact Mass478.12
IUPAC Namedimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc(C(=O)OC)c1
InChIInChI=1S/C22H23FN2O7S/c1-31-21(27)15-10-16(22(28)32-2)12-18(11-15)24-20(26)14-4-3-9-25(13-14)33(29,30)19-7-5-17(23)6-8-19/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyFSJIWUCNTNSIQQ-CQSZACIVSA-N
XLogP2.44
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-N-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690986
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
methyl 4-[[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41301922
methyl 4-[[(3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2234292
N-(4-carbamoylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3938384
(3R)-N-(4-carbamoylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9207175
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452
(3S)-1-(4-fluorophenyl)sulfonyl-N-pyridin-4-ylpiperidine-3-carboxamide
CID 41008719
(3R)-1-(4-fluorophenyl)sulfonyl-N-pyridin-4-ylpiperidine-3-carboxamide
CID 41008721
propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 46616093
(3R)-N-(3,4-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26687837
1-(4-fluorophenyl)sulfonyl-N-[4-(2-methylpropanoylamino)phenyl]piperidine-3-carboxamide
CID 55406646

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate (CID 26245227) is dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FSJIWUCNTNSIQQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23FN2O7S/c1-31-21(27)15-10-16(22(28)32-2)12-18(11-15)24-20(26)14-4-3-9-25(13-14)33(29,30)19-7-5-17(23)6-8-19/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,26)/t14-/m1/s1.
What are the key properties of dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 478.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 26245227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).