1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C14H17Cl2NO5S — CID 122105847

IUPAC1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO5S/c1-8-5-9(14(18)19)7-17(6-8)23(20,21)11-4-3-10(22-2)12(15)13(11)16/h3-4,8-9H,5-7H2,1-2H3,(H,18,19)
InChIKeyXQTQRELASVELPG-UHFFFAOYSA-N
MW382.27 g/mol
LogP2.73
Rot. Bonds4

About 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105847) has the molecular formula C14H17Cl2NO5S and a molecular weight of 382.27 g/mol. Its IUPAC name is 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105847
Molecular FormulaC14H17Cl2NO5S
Molecular Weight382.27 g/mol
Exact Mass381.02
IUPAC Name1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO5S/c1-8-5-9(14(18)19)7-17(6-8)23(20,21)11-4-3-10(22-2)12(15)13(11)16/h3-4,8-9H,5-7H2,1-2H3,(H,18,19)
InChIKeyXQTQRELASVELPG-UHFFFAOYSA-N
XLogP2.73
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105975
1-(4-methoxy-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105513
1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105767
(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine
CID 124680623
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 25248844
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
ethyl 4-(2,3-dichloro-4-methoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 1085675
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105668
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105847) is 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is XQTQRELASVELPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO5S/c1-8-5-9(14(18)19)7-17(6-8)23(20,21)11-4-3-10(22-2)12(15)13(11)16/h3-4,8-9H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 382.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).