1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid

C17H24N2O4S — CID 134070265

IUPAC1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2C(=O)O)cc1
InChIInChI=1S/C17H24N2O4S/c1-13-4-6-15(7-5-13)24(22,23)19-11-8-14(12-16(19)17(20)21)18-9-2-3-10-18/h4-7,14,16H,2-3,8-12H2,1H3,(H,20,21)
InChIKeyQGONOYXHPYQUDC-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.70
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid

1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid (PubChem CID 134070265) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
PubChem CID134070265
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2C(=O)O)cc1
InChIInChI=1S/C17H24N2O4S/c1-13-4-6-15(7-5-13)24(22,23)19-11-8-14(12-16(19)17(20)21)18-9-2-3-10-18/h4-7,14,16H,2-3,8-12H2,1H3,(H,20,21)
InChIKeyQGONOYXHPYQUDC-UHFFFAOYSA-N
XLogP1.70
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 93059296
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 18714246
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 141218443

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid (CID 134070265) is 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2C(=O)O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
The InChIKey is QGONOYXHPYQUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-4-6-15(7-5-13)24(22,23)19-11-8-14(12-16(19)17(20)21)18-9-2-3-10-18/h4-7,14,16H,2-3,8-12H2,1H3,(H,20,21).
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid?
1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid is sourced from PubChem (CID 134070265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).