methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

C20H28N2O6S — CID 40899596

IUPACmethyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C20H28N2O6S/c1-27-17-5-7-18(8-6-17)29(25,26)22-11-3-4-16(14-22)19(23)21-12-9-15(10-13-21)20(24)28-2/h5-8,15-16H,3-4,9-14H2,1-2H3/t16-/m0/s1
InChIKeyKTVXCFKRTOYCNL-INIZCTEOSA-N
MW424.52 g/mol
LogP1.51
Rot. Bonds5

About methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 40899596) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID40899596
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Namemethyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C20H28N2O6S/c1-27-17-5-7-18(8-6-17)29(25,26)22-11-3-4-16(14-22)19(23)21-12-9-15(10-13-21)20(24)28-2/h5-8,15-16H,3-4,9-14H2,1-2H3/t16-/m0/s1
InChIKeyKTVXCFKRTOYCNL-INIZCTEOSA-N
XLogP1.51
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 40632286
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
(3,5-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 51218805
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
[4-(2,6-dimethylphenoxy)piperidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 55803618
1-[(3R)-3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9326800
N-cyclopentyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3153026
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (CID 40899596) is methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)CC1.
What is the InChIKey of methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is KTVXCFKRTOYCNL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-27-17-5-7-18(8-6-17)29(25,26)22-11-3-4-16(14-22)19(23)21-12-9-15(10-13-21)20(24)28-2/h5-8,15-16H,3-4,9-14H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 40899596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).