1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid

C14H19NO5S — CID 972845

IUPAC1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C14H19NO5S/c1-10-9-12(3-4-13(10)20-2)21(18,19)15-7-5-11(6-8-15)14(16)17/h3-4,9,11H,5-8H2,1-2H3,(H,16,17)
InChIKeyVGQFZSDSNALZOP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.49
Rot. Bonds4

About 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 972845) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID972845
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C14H19NO5S/c1-10-9-12(3-4-13(10)20-2)21(18,19)15-7-5-11(6-8-15)14(16)17/h3-4,9,11H,5-8H2,1-2H3,(H,16,17)
InChIKeyVGQFZSDSNALZOP-UHFFFAOYSA-N
XLogP1.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-amine
CID 28804121
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
N-(2-chlorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1092875
N-[(2S)-butan-2-yl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1092912
N-(2-bromophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 126354038
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
N-(3,4-difluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549818
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55913924
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551314
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 1093389
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549809
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 972845) is 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid is COc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is VGQFZSDSNALZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-9-12(3-4-13(10)20-2)21(18,19)15-7-5-11(6-8-15)14(16)17/h3-4,9,11H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 972845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).