1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

C18H24N2O5S — CID 119353985

IUPAC1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H24N2O5S/c1-13-5-6-14(17(21)19-10-7-15(12-19)18(22)23)11-16(13)26(24,25)20-8-3-2-4-9-20/h5-6,11,15H,2-4,7-10,12H2,1H3,(H,22,23)
InChIKeyZDPVWFZUCFOMRL-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.72
Rot. Bonds4

About 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119353985) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID119353985
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H24N2O5S/c1-13-5-6-14(17(21)19-10-7-15(12-19)18(22)23)11-16(13)26(24,25)20-8-3-2-4-9-20/h5-6,11,15H,2-4,7-10,12H2,1H3,(H,22,23)
InChIKeyZDPVWFZUCFOMRL-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylic acid
CID 45429250
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylic acid
CID 45426942
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 119563638
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 17465768
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1070097
(4-methylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2390804
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2336694
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55385020

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (CID 119353985) is 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZDPVWFZUCFOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-13-5-6-14(17(21)19-10-7-15(12-19)18(22)23)11-16(13)26(24,25)20-8-3-2-4-9-20/h5-6,11,15H,2-4,7-10,12H2,1H3,(H,22,23).
What are the key properties of 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).