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

C21H23FN2O5S — CID 2979567

IUPACethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H23FN2O5S/c1-2-29-21(26)15-5-9-18(10-6-15)23-20(25)16-4-3-13-24(14-16)30(27,28)19-11-7-17(22)8-12-19/h5-12,16H,2-4,13-14H2,1H3,(H,23,25)
InChIKeyRKGMMDHXCGCHAQ-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.04
Rot. Bonds6

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

ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 2979567) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID2979567
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Nameethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H23FN2O5S/c1-2-29-21(26)15-5-9-18(10-6-15)23-20(25)16-4-3-13-24(14-16)30(27,28)19-11-7-17(22)8-12-19/h5-12,16H,2-4,13-14H2,1H3,(H,23,25)
InChIKeyRKGMMDHXCGCHAQ-UHFFFAOYSA-N
XLogP3.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Propylsulfonyl)benzyl 4-(acetylamino)benzoate
CID 1300264
Methyl 4-({[1-(methylsulfonyl)piperidin-3-yl]carbonyl}amino)benzoate
CID 4234809
Methyl 4-{[3-(4-benzyl-1-piperazinyl)propanoyl]amino}benzoate
CID 564104
Benzoic acid, 4-[[1-oxo-3-(4-phenyl-1-piperazinyl)propyl]amino]-, methyl ester
CID 632654
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
Methyl 4-{3-[4-(ethoxycarbonyl)-4-phenylpiperidyl]propanoylamino}benzoate
CID 4273842
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
Ethyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 1071005
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
ethyl 4-[3-(N-(4-fluorophenyl)sulfonyl-3-phenoxyanilino)propanoylamino]benzoate
CID 126695273
1-(Toluene-4-sulfonyl)-piperidine-4-carboxylic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 648497
3-[4-(4-Methyl-piperazine-1-sulfonyl)-benzoylamino]-benzoic acid methyl ester
CID 655078

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 2979567) is ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is RKGMMDHXCGCHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c1-2-29-21(26)15-5-9-18(10-6-15)23-20(25)16-4-3-13-24(14-16)30(27,28)19-11-7-17(22)8-12-19/h5-12,16H,2-4,13-14H2,1H3,(H,23,25).
What are the key properties of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 434.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 2979567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).