2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid

C16H22N2O5S — CID 119171222

IUPAC2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)NCC(=O)O)c(C)c1
InChIInChI=1S/C16H22N2O5S/c1-10-7-11(2)15(12(3)8-10)24(22,23)18-6-4-5-13(18)16(21)17-9-14(19)20/h7-8,13H,4-6,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHHSULSFQIBHELK-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.97
Rot. Bonds5

About 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 119171222) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID119171222
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)NCC(=O)O)c(C)c1
InChIInChI=1S/C16H22N2O5S/c1-10-7-11(2)15(12(3)8-10)24(22,23)18-6-4-5-13(18)16(21)17-9-14(19)20/h7-8,13H,4-6,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyHHSULSFQIBHELK-UHFFFAOYSA-N
XLogP0.97
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46564791
N-[(2-methylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517881
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 119496180
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119496179
N-(4-acetamidophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18154365
(2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30389661
N-(4-aminocyclohexyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119475729
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxamide
CID 27782915
N-[3-(4-methoxyphenyl)propyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55920395
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
N-(5-methyl-1,3-thiazol-2-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517734
N-(5-methyl-2-pyridinyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55523063

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid (CID 119171222) is 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid is Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)NCC(=O)O)c(C)c1.
What is the InChIKey of 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is HHSULSFQIBHELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-10-7-11(2)15(12(3)8-10)24(22,23)18-6-4-5-13(18)16(21)17-9-14(19)20/h7-8,13H,4-6,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid?
2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 354.43 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 119171222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).