1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

C17H24N2O6S — CID 122105767

IUPAC1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1C(=O)N(C)C
InChIInChI=1S/C17H24N2O6S/c1-11-7-12(17(21)22)10-19(9-11)26(23,24)13-5-6-15(25-4)14(8-13)16(20)18(2)3/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,21,22)
InChIKeyIQXDNWAHTNLHNF-UHFFFAOYSA-N
MW384.45 g/mol
LogP1.13
Rot. Bonds5

About 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105767) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105767
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1C(=O)N(C)C
InChIInChI=1S/C17H24N2O6S/c1-11-7-12(17(21)22)10-19(9-11)26(23,24)13-5-6-15(25-4)14(8-13)16(20)18(2)3/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,21,22)
InChIKeyIQXDNWAHTNLHNF-UHFFFAOYSA-N
XLogP1.13
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
5-(azepan-1-ylsulfonyl)-2-methoxy-N,N-dimethylbenzamide
CID 7971089
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(1,3-benzodioxol-5-ylsulfonyl)-5-methylpiperidine-3-carboxylic acid
CID 122105961
1-(3-fluoro-4-methoxycarbonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106041
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105847
1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105655
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-methoxybenzoate
CID 2361227
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
5-methyl-1-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)sulfonyl]piperidine-3-carboxylic acid
CID 122106185

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105767) is 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cc1C(=O)N(C)C.
What is the InChIKey of 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IQXDNWAHTNLHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-11-7-12(17(21)22)10-19(9-11)26(23,24)13-5-6-15(25-4)14(8-13)16(20)18(2)3/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,21,22).
What are the key properties of 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 384.45 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).