[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C25H29N3O8S — CID 24818350

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C25H29N3O8S/c1-16(23(30)27-20-10-8-19(9-11-20)26-17(2)29)36-24(31)18-12-14-28(15-13-18)37(33,34)22-7-5-4-6-21(22)25(32)35-3/h4-11,16,18H,12-15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyJKDGAWNXYZSLHK-UHFFFAOYSA-N
MW531.59 g/mol
LogP2.40
Rot. Bonds8

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24818350) has the molecular formula C25H29N3O8S and a molecular weight of 531.59 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24818350
Molecular FormulaC25H29N3O8S
Molecular Weight531.59 g/mol
Exact Mass531.17
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C25H29N3O8S/c1-16(23(30)27-20-10-8-19(9-11-20)26-17(2)29)36-24(31)18-12-14-28(15-13-18)37(33,34)22-7-5-4-6-21(22)25(32)35-3/h4-11,16,18H,12-15H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyJKDGAWNXYZSLHK-UHFFFAOYSA-N
XLogP2.40
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
(1-anilino-1-oxopropan-2-yl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42902203
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 39965209
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 25483278
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394696
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049422
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602948
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420345
methyl 2-[4-(4-methylidenepiperidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 56538333

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 24818350) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OC(C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is JKDGAWNXYZSLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O8S/c1-16(23(30)27-20-10-8-19(9-11-20)26-17(2)29)36-24(31)18-12-14-28(15-13-18)37(33,34)22-7-5-4-6-21(22)25(32)35-3/h4-11,16,18H,12-15H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 531.59 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24818350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).