(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C22H23NO8S — CID 30279484

IUPAC(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)cc1
InChIInChI=1S/C22H23NO8S/c1-29-20(24)15-7-9-17(10-8-15)31-21(25)16-11-13-23(14-12-16)32(27,28)19-6-4-3-5-18(19)22(26)30-2/h3-10,16H,11-14H2,1-2H3
InChIKeyRAWYZAMLQJDKDO-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.27
Rot. Bonds6

About (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 30279484) has the molecular formula C22H23NO8S and a molecular weight of 461.49 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID30279484
Molecular FormulaC22H23NO8S
Molecular Weight461.49 g/mol
Exact Mass461.11
IUPAC Name(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)cc1
InChIInChI=1S/C22H23NO8S/c1-29-20(24)15-7-9-17(10-8-15)31-21(25)16-11-13-23(14-12-16)32(27,28)19-6-4-3-5-18(19)22(26)30-2/h3-10,16H,11-14H2,1-2H3
InChIKeyRAWYZAMLQJDKDO-UHFFFAOYSA-N
XLogP2.27
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
(4-benzoylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26361230
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 56538333
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24818350
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704
phenyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2668352
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 30279484) is (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is RAWYZAMLQJDKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO8S/c1-29-20(24)15-7-9-17(10-8-15)31-21(25)16-11-13-23(14-12-16)32(27,28)19-6-4-3-5-18(19)22(26)30-2/h3-10,16H,11-14H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 30279484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).