1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid

C13H15Cl2NO4S — CID 104595604

IUPAC1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO4S/c1-13(12(17)18)4-2-3-5-16(13)21(19,20)11-7-9(14)6-10(15)8-11/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyPAOHRYPQYQPRNP-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.01
Rot. Bonds3

About 1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid

1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595604) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
PubChem CID104595604
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO4S/c1-13(12(17)18)4-2-3-5-16(13)21(19,20)11-7-9(14)6-10(15)8-11/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyPAOHRYPQYQPRNP-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-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595612
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595640
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595678
1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid
CID 22324512
1-(3-methoxyphenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
CID 81258397
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 22395861
(3R)-3-amino-4-[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-(4-fluorophenyl)-4-oxobutanoic acid
CID 70026682
2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-[4-(4-fluorophenyl)sulfonylphenyl]propanoic acid
CID 54084680
1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595620
1-[2-(4-chlorophenyl)ethenylsulfonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 77024933
(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
CID 69352437

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid (CID 104595604) is 1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
The InChIKey is PAOHRYPQYQPRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-13(12(17)18)4-2-3-5-16(13)21(19,20)11-7-9(14)6-10(15)8-11/h6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid?
1-(3,5-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-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).