1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid

C18H24N2O5S — CID 119354632

IUPAC1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)O)C3)cc2)C1
InChIInChI=1S/C18H24N2O5S/c1-13-3-2-9-20(11-13)26(24,25)16-6-4-14(5-7-16)17(21)19-10-8-15(12-19)18(22)23/h4-7,13,15H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyQHSGMDGWEBITTM-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.65
Rot. Bonds4

About 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid

1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354632) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119354632
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)O)C3)cc2)C1
InChIInChI=1S/C18H24N2O5S/c1-13-3-2-9-20(11-13)26(24,25)16-6-4-14(5-7-16)17(21)19-10-8-15(12-19)18(22)23/h4-7,13,15H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyQHSGMDGWEBITTM-UHFFFAOYSA-N
XLogP1.65
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
CID 40791712
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 6969777
1-[4-[4-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 109060483
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 8764270
(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
CID 119113675
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354199
(3R)-1-(4-cyclopentylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134764

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid (CID 119354632) is 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid is CC1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)O)C3)cc2)C1.
What is the InChIKey of 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QHSGMDGWEBITTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-13-3-2-9-20(11-13)26(24,25)16-6-4-14(5-7-16)17(21)19-10-8-15(12-19)18(22)23/h4-7,13,15H,2-3,8-12H2,1H3,(H,22,23).
What are the key properties of 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid?
1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).