1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid

C24H35ClN2O9S — CID 11853608

IUPAC1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC1CCN(CCC2CCCN2S(=O)(=O)c2cccc(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H27ClN2O2S.C6H8O7/c1-15-7-11-20(12-8-15)13-9-17-5-3-10-21(17)24(22,23)18-6-2-4-16(19)14-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,4,6,14-15,17H,3,5,7-13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJFCJFYXGYACUNT-UHFFFAOYSA-N
MW563.07 g/mol
LogP2.37
Rot. Bonds10

About 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 11853608) has the molecular formula C24H35ClN2O9S and a molecular weight of 563.07 g/mol. Its IUPAC name is 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID11853608
Molecular FormulaC24H35ClN2O9S
Molecular Weight563.07 g/mol
Exact Mass562.18
IUPAC Name1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC1CCN(CCC2CCCN2S(=O)(=O)c2cccc(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H27ClN2O2S.C6H8O7/c1-15-7-11-20(12-8-15)13-9-17-5-3-10-21(17)24(22,23)18-6-2-4-16(19)14-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,4,6,14-15,17H,3,5,7-13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJFCJFYXGYACUNT-UHFFFAOYSA-N
XLogP2.37
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.07
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 10499156
1-(3-chlorophenyl)sulfonyl-2-ethylpyrrolidine
CID 110604704
2-benzyl-1-(3-chlorophenyl)sulfonylpyrrolidine
CID 24627301
1-[2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 53361019
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
2-(chloromethyl)-1-(3-chlorophenyl)sulfonylpiperidine
CID 63396610
2-[1-(3-chlorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 70264662
N-ethyl-1-[2-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl]piperidin-4-amine
CID 130288052
6-[2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl-1H-indazole
CID 75001014
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
CID 141047061
1-[2-[1-(3-chlorophenyl)sulfonyl-1-oxidopyrrolidin-1-ium-2-yl]ethyl]-4-methylpiperidine
CID 87894500
1-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287364

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 11853608) is 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid is CC1CCN(CCC2CCCN2S(=O)(=O)c2cccc(Cl)c2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JFCJFYXGYACUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2S.C6H8O7/c1-15-7-11-20(12-8-15)13-9-17-5-3-10-21(17)24(22,23)18-6-2-4-16(19)14-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,4,6,14-15,17H,3,5,7-13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 563.07 g/mol, XLogP of 2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 11853608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).