ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate

C16H23NO6S — CID 1075813

IUPACethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C16H23NO6S/c1-4-23-16(18)12-7-9-17(10-8-12)24(19,20)13-5-6-14(21-2)15(11-13)22-3/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyPRGQSRARIWZGKW-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.67
Rot. Bonds6

About ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate

ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 1075813) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID1075813
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Nameethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C16H23NO6S/c1-4-23-16(18)12-7-9-17(10-8-12)24(19,20)13-5-6-14(21-2)15(11-13)22-3/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyPRGQSRARIWZGKW-UHFFFAOYSA-N
XLogP1.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 1075813) is ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is PRGQSRARIWZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-4-23-16(18)12-7-9-17(10-8-12)24(19,20)13-5-6-14(21-2)15(11-13)22-3/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1075813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).