1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid

C14H18N2O5S — CID 550958

IUPAC1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C14H18N2O5S/c1-10-4-6-11(7-5-10)22(20,21)15-9-13(17)16-8-2-3-12(16)14(18)19/h4-7,12,15H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyPKLPIXGPPLQAQK-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.35
Rot. Bonds5

About 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 550958) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID550958
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C14H18N2O5S/c1-10-4-6-11(7-5-10)22(20,21)15-9-13(17)16-8-2-3-12(16)14(18)19/h4-7,12,15H,2-3,8-9H2,1H3,(H,18,19)
InChIKeyPKLPIXGPPLQAQK-UHFFFAOYSA-N
XLogP0.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
(2S)-6-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 508601
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-2-(methylamino)-3-phenyl-propanoyl]amino]hexanoic acid
CID 508609
N-allyl-1-[(4-methylphenyl)sulfonyl]-5-oxoprolinamide
CID 2956482
Bes-Pro-Dap(hydrocinnamoyl)(hydrocinnamoyl)-OH
CID 23636141
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
(2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]formamido}-3-(3-phenylpropanamido)propanoic acid
CID 23648160
5-(2-Ethoxy-2-oxoethylamino)-2-(4-methylphenyl sulfonamido)-5-oxopentanoic acid
CID 238657
(S)-3-methyl-2-(1-((2S,3S)-3-methyl-2-(4-methylphenylsulfonamido)pentanoyl)piperidine-4-carboxamido)butanoic acid
CID 663655
(2S)-1-[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 5389859
(2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 6851411

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid (CID 550958) is 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PKLPIXGPPLQAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-10-4-6-11(7-5-10)22(20,21)15-9-13(17)16-8-2-3-12(16)14(18)19/h4-7,12,15H,2-3,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 550958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).