2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

C17H25NO5S — CID 24557075

IUPAC2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(C)C)CC2)cc1
InChIInChI=1S/C17H25NO5S/c1-13(2)12-23-17(19)14-8-10-18(11-9-14)24(20,21)16-6-4-15(22-3)5-7-16/h4-7,13-14H,8-12H2,1-3H3
InChIKeyXXDHOCTYCNQIDF-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.30
Rot. Bonds6

About 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate

2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24557075) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24557075
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(C)C)CC2)cc1
InChIInChI=1S/C17H25NO5S/c1-13(2)12-23-17(19)14-8-10-18(11-9-14)24(20,21)16-6-4-15(22-3)5-7-16/h4-7,13-14H,8-12H2,1-3H3
InChIKeyXXDHOCTYCNQIDF-UHFFFAOYSA-N
XLogP2.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
1-(4-methoxyphenyl)sulfonyl-4-(2-methylpropoxy)piperidine
CID 87024962
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049470
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
1-(4-methoxyphenyl)sulfonyl-N-[(2R)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 7248361
oxolan-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557079
N-[1-(4-methoxyphenoxy)propan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 133167682
N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100654629
pyridin-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42578108
[2-(2-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31154587
2-(4-methoxyphenyl)ethyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42979943
4-(4-methoxyphenyl)sulfonyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidine
CID 90592057

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 24557075) is 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is COc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(C)C)CC2)cc1.
What is the InChIKey of 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is XXDHOCTYCNQIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-13(2)12-23-17(19)14-8-10-18(11-9-14)24(20,21)16-6-4-15(22-3)5-7-16/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate?
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24557075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).