methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

C20H21FN2O5S — CID 8780417

IUPACmethyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C20H21FN2O5S/c1-28-20(25)15-6-2-5-9-18(15)29(26,27)23-12-10-14(11-13-23)19(24)22-17-8-4-3-7-16(17)21/h2-9,14H,10-13H2,1H3,(H,22,24)
InChIKeyYPFIJAGMJHIPLK-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 8780417) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID8780417
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Namemethyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C20H21FN2O5S/c1-28-20(25)15-6-2-5-9-18(15)29(26,27)23-12-10-14(11-13-23)19(24)22-17-8-4-3-7-16(17)21/h2-9,14H,10-13H2,1H3,(H,22,24)
InChIKeyYPFIJAGMJHIPLK-UHFFFAOYSA-N
XLogP2.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 2-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1075443
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 1326683
1-(2-fluorophenyl)sulfonyl-N-naphthalen-1-ylpiperidine-4-carboxamide
CID 26688330
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
N-(2-aminophenyl)-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119422130
1-(2-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 26577975
methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55727273
methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39753193
methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 42896915
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 26688834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 8780417) is methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is YPFIJAGMJHIPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-28-20(25)15-6-2-5-9-18(15)29(26,27)23-12-10-14(11-13-23)19(24)22-17-8-4-3-7-16(17)21/h2-9,14H,10-13H2,1H3,(H,22,24).
What are the key properties of methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 420.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 8780417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).