1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid

C16H23NO6S — CID 45445124

IUPAC1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C16H23NO6S/c1-3-22-14-6-5-13(11-15(14)23-4-2)24(20,21)17-9-7-12(8-10-17)16(18)19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyAKEJKVJYVQPLFP-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.97
Rot. Bonds7

About 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid

1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 45445124) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID45445124
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1OCC
InChIInChI=1S/C16H23NO6S/c1-3-22-14-6-5-13(11-15(14)23-4-2)24(20,21)17-9-7-12(8-10-17)16(18)19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyAKEJKVJYVQPLFP-UHFFFAOYSA-N
XLogP1.97
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-ethoxy-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 934597
N-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678943
1-(3,4-diethoxyphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083252
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
1-(3,4-diethoxyphenyl)sulfonyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]piperidine-4-carboxamide
CID 55987390
1-(benzenesulfonyl)-N-(3,4-diethoxyphenyl)piperidine-4-carboxamide
CID 71904171
[(3S)-1-(3,4-diethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 125118085
1-(2-chlorophenyl)-4-(3,4-diethoxyphenyl)sulfonylpiperazine
CID 9030930
N-cyclopropyl-2-[4-(3,4-diethoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9189839
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 6460118

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid (CID 45445124) is 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is AKEJKVJYVQPLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-3-22-14-6-5-13(11-15(14)23-4-2)24(20,21)17-9-7-12(8-10-17)16(18)19/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,19).
What are the key properties of 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45445124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).