1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid

C16H19NO8S — CID 45475258

IUPAC1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H19NO8S/c1-24-15(20)11-7-12(16(21)25-2)9-13(8-11)26(22,23)17-5-3-10(4-6-17)14(18)19/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeySYOBLUVUFFYLJE-UHFFFAOYSA-N
MW385.39 g/mol
LogP0.75
Rot. Bonds5

About 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid

1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 45475258) has the molecular formula C16H19NO8S and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID45475258
Molecular FormulaC16H19NO8S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC Name1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H19NO8S/c1-24-15(20)11-7-12(16(21)25-2)9-13(8-11)26(22,23)17-5-3-10(4-6-17)14(18)19/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeySYOBLUVUFFYLJE-UHFFFAOYSA-N
XLogP0.75
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 99799663
dimethyl 5-[[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 26695275
dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 71902439
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
CID 57200844
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid (CID 45475258) is 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is SYOBLUVUFFYLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO8S/c1-24-15(20)11-7-12(16(21)25-2)9-13(8-11)26(22,23)17-5-3-10(4-6-17)14(18)19/h7-10H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 385.39 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45475258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).