1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

C15H19ClN2O6S — CID 122105975

IUPAC1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(Cl)ccc2OCC(N)=O)C1
InChIInChI=1S/C15H19ClN2O6S/c1-9-4-10(15(20)21)7-18(6-9)25(22,23)13-5-11(16)2-3-12(13)24-8-14(17)19/h2-3,5,9-10H,4,6-8H2,1H3,(H2,17,19)(H,20,21)
InChIKeyJTUKJOXPBNIQAP-UHFFFAOYSA-N
MW390.85 g/mol
LogP0.94
Rot. Bonds6

About 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid

1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105975) has the molecular formula C15H19ClN2O6S and a molecular weight of 390.85 g/mol. Its IUPAC name is 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105975
Molecular FormulaC15H19ClN2O6S
Molecular Weight390.85 g/mol
Exact Mass390.07
IUPAC Name1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(Cl)ccc2OCC(N)=O)C1
InChIInChI=1S/C15H19ClN2O6S/c1-9-4-10(15(20)21)7-18(6-9)25(22,23)13-5-11(16)2-3-12(13)24-8-14(17)19/h2-3,5,9-10H,4,6-8H2,1H3,(H2,17,19)(H,20,21)
InChIKeyJTUKJOXPBNIQAP-UHFFFAOYSA-N
XLogP0.94
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105847
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009
(3R,4R)-1-(5-chloro-2-methoxyphenyl)sulfonyl-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 133114332
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106129
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105975) is 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cc(Cl)ccc2OCC(N)=O)C1.
What is the InChIKey of 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is JTUKJOXPBNIQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O6S/c1-9-4-10(15(20)21)7-18(6-9)25(22,23)13-5-11(16)2-3-12(13)24-8-14(17)19/h2-3,5,9-10H,4,6-8H2,1H3,(H2,17,19)(H,20,21).
What are the key properties of 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 390.85 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).