propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

C22H25FN2O5S — CID 46616093

IUPACpropyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-2-14-30-22(27)16-5-9-19(10-6-16)24-21(26)17-4-3-13-25(15-17)31(28,29)20-11-7-18(23)8-12-20/h5-12,17H,2-4,13-15H2,1H3,(H,24,26)
InChIKeyHBGKUUXRSXNLSC-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.43
Rot. Bonds7

About propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 46616093) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID46616093
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Namepropyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H25FN2O5S/c1-2-14-30-22(27)16-5-9-19(10-6-16)24-21(26)17-4-3-13-25(15-17)31(28,29)20-11-7-18(23)8-12-20/h5-12,17H,2-4,13-15H2,1H3,(H,24,26)
InChIKeyHBGKUUXRSXNLSC-UHFFFAOYSA-N
XLogP3.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-carbamoylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3938384
(3R)-N-(4-carbamoylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9207175
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452
ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-methylbenzoate
CID 133168230
dimethyl 5-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 26245227
1-(4-fluorophenyl)sulfonyl-N-[4-(2-methylpropanoylamino)phenyl]piperidine-3-carboxamide
CID 55406646
1-(4-fluorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 133166796
1-(4-fluorophenyl)sulfonyl-N-(4-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 133168255
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
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 46616093) is propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is HBGKUUXRSXNLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-2-14-30-22(27)16-5-9-19(10-6-16)24-21(26)17-4-3-13-25(15-17)31(28,29)20-11-7-18(23)8-12-20/h5-12,17H,2-4,13-15H2,1H3,(H,24,26).
What are the key properties of propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 46616093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).