ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate

C22H25FN2O5S — CID 100669500

IUPACethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C22H25FN2O5S/c1-3-30-22(27)19-7-4-8-20(15(19)2)24-21(26)16-6-5-13-25(14-16)31(28,29)18-11-9-17(23)10-12-18/h4,7-12,16H,3,5-6,13-14H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyYJSRUQLPLMTXEZ-INIZCTEOSA-N
MW448.52 g/mol
LogP3.35
Rot. Bonds6

About ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate

ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate (PubChem CID 100669500) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate
PubChem CID100669500
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Nameethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C22H25FN2O5S/c1-3-30-22(27)19-7-4-8-20(15(19)2)24-21(26)16-6-5-13-25(14-16)31(28,29)18-11-9-17(23)10-12-18/h4,7-12,16H,3,5-6,13-14H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyYJSRUQLPLMTXEZ-INIZCTEOSA-N
XLogP3.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 100659615
ethyl 2-[[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074517
ethyl 2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 38074512
ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate
CID 133168230
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16861586
(3S)-1-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 7371815
1-(4-fluorophenyl)sulfonyl-N-[2-(propan-2-ylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133168195
(3R)-N-(3-carbamoyl-2-methylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 95875581
(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669876
1-(benzenesulfonyl)-N-[2-methyl-3-(methylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 46461883
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16861535
(3R)-N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1075960

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate (CID 100669500) is ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1C.
What is the InChIKey of ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate?
The InChIKey is YJSRUQLPLMTXEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-3-30-22(27)19-7-4-8-20(15(19)2)24-21(26)16-6-5-13-25(14-16)31(28,29)18-11-9-17(23)10-12-18/h4,7-12,16H,3,5-6,13-14H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate?
ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate has a molecular weight of 448.52 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-methylbenzoate is sourced from PubChem (CID 100669500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).