ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

C23H28N2O6S — CID 41302811

IUPACethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1
InChIInChI=1S/C23H28N2O6S/c1-4-31-23(27)17-8-10-19(11-9-17)24-22(26)18-6-5-13-25(15-18)32(28,29)21-14-16(2)7-12-20(21)30-3/h7-12,14,18H,4-6,13,15H2,1-3H3,(H,24,26)/t18-/m1/s1
InChIKeyYVKFPAUKMHEGFV-GOSISDBHSA-N
MW460.55 g/mol
LogP3.22
Rot. Bonds7

About ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 41302811) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID41302811
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Nameethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1
InChIInChI=1S/C23H28N2O6S/c1-4-31-23(27)17-8-10-19(11-9-17)24-22(26)18-6-5-13-25(15-18)32(28,29)21-14-16(2)7-12-20(21)30-3/h7-12,14,18H,4-6,13,15H2,1-3H3,(H,24,26)/t18-/m1/s1
InChIKeyYVKFPAUKMHEGFV-GOSISDBHSA-N
XLogP3.22
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)piperidine-3-carboxamide
CID 3899735
(3R)-N-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126396882
(3R)-N-(3,4-dimethoxyphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126398481
ethyl 4-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302723
(3S)-N-(3-acetylphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302815
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126397193
(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2230257
N-butan-2-yl-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 5108976
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 100780110
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
(3S)-N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40975755

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 41302811) is ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)cc1.
What is the InChIKey of ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is YVKFPAUKMHEGFV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-4-31-23(27)17-8-10-19(11-9-17)24-22(26)18-6-5-13-25(15-18)32(28,29)21-14-16(2)7-12-20(21)30-3/h7-12,14,18H,4-6,13,15H2,1-3H3,(H,24,26)/t18-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 460.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 41302811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).