1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid

C13H15Cl2NO4S — CID 104595612

IUPAC1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-13(12(17)18)7-2-3-8-16(13)21(19,20)11-9(14)5-4-6-10(11)15/h4-6H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyKURNAZVBIHCXHT-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.01
Rot. Bonds3

About 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid

1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595612) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
PubChem CID104595612
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c1-13(12(17)18)7-2-3-8-16(13)21(19,20)11-9(14)5-4-6-10(11)15/h4-6H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyKURNAZVBIHCXHT-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595678
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595604
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595640
2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid
CID 104595583
1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
CID 81258397
1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595620
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 77024920
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid
CID 104595659
1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid
CID 104595586
1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 77024933
1-(2,6-dichlorophenyl)sulfonyl-4-(hydroxymethyl)azepan-4-ol
CID 56908943
1-[2-(2-chlorophenyl)acetyl]-2-methylpiperidine-2-carboxylic acid
CID 104595397

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid (CID 104595612) is 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
The InChIKey is KURNAZVBIHCXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-13(12(17)18)7-2-3-8-16(13)21(19,20)11-9(14)5-4-6-10(11)15/h4-6H,2-3,7-8H2,1H3,(H,17,18).
What are the key properties of 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid has a molecular weight of 352.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).