1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

C14H19NO5S — CID 106742444

IUPAC1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2C)cc1
InChIInChI=1S/C14H19NO5S/c1-10-9-11(14(16)17)7-8-15(10)21(18,19)13-5-3-12(20-2)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
InChIKeyWDSUNUXTOITVEF-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.57
Rot. Bonds4

About 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742444) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
PubChem CID106742444
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2C)cc1
InChIInChI=1S/C14H19NO5S/c1-10-9-11(14(16)17)7-8-15(10)21(18,19)13-5-3-12(20-2)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)
InChIKeyWDSUNUXTOITVEF-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 138958146
2-methyl-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylic acid
CID 106742467
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 107649963
2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 141218443
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119179393
(2R)-1-(4-methoxyphenyl)sulfonylpiperazine-2-carboxylic acid
CID 161339036
1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742376

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (CID 106742444) is 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is COc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The InChIKey is WDSUNUXTOITVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10-9-11(14(16)17)7-8-15(10)21(18,19)13-5-3-12(20-2)4-6-13/h3-6,10-11H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).