ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate

C15H21NO4S — CID 3816303

IUPACethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)13-7-9-16(10-8-13)21(18,19)14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3
InChIKeyGXZYMOZCPWCVCM-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.96
Rot. Bonds4

About ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3816303) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3816303
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C15H21NO4S/c1-3-20-15(17)13-7-9-16(10-8-13)21(18,19)14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3
InChIKeyGXZYMOZCPWCVCM-UHFFFAOYSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
N-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 110350939
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
ethyl 1-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 3761247
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
ethyl 1-(4-bromo-3-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55921407

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 3816303) is ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C)c2)CC1.
What is the InChIKey of ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GXZYMOZCPWCVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-20-15(17)13-7-9-16(10-8-13)21(18,19)14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3.
What are the key properties of ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3816303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).