ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

C21H31N3O6S — CID 41302627

IUPACethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)CC1
InChIInChI=1S/C21H31N3O6S/c1-4-30-21(26)23-12-10-22(11-13-23)20(25)17-6-5-9-24(15-17)31(27,28)18-7-8-19(29-3)16(2)14-18/h7-8,14,17H,4-6,9-13,15H2,1-3H3/t17-/m0/s1
InChIKeyXZOKDWNQYLNDDL-KRWDZBQOSA-N
MW453.56 g/mol
LogP1.71
Rot. Bonds5

About ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 41302627) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID41302627
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Nameethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)CC1
InChIInChI=1S/C21H31N3O6S/c1-4-30-21(26)23-12-10-22(11-13-23)20(25)17-6-5-9-24(15-17)31(27,28)18-7-8-19(29-3)16(2)14-18/h7-8,14,17H,4-6,9-13,15H2,1-3H3/t17-/m0/s1
InChIKeyXZOKDWNQYLNDDL-KRWDZBQOSA-N
XLogP1.71
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6978140
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 7476989
[4-(2-fluorophenyl)piperazin-1-yl]-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302616
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
(3R)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40628353
[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7476991
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 7368559
N-(2-hydroxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3894563

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (CID 41302627) is ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is XZOKDWNQYLNDDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-4-30-21(26)23-12-10-22(11-13-23)20(25)17-6-5-9-24(15-17)31(27,28)18-7-8-19(29-3)16(2)14-18/h7-8,14,17H,4-6,9-13,15H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 41302627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).