(2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C12H16N2O5S — CID 25141282

IUPAC(2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NO)cc1
InChIInChI=1S/C12H16N2O5S/c1-8-2-4-10(5-3-8)20(18,19)14-7-9(15)6-11(14)12(16)13-17/h2-5,9,11,15,17H,6-7H2,1H3,(H,13,16)/t9-,11+/m1/s1
InChIKeyYESMHTZZRUQNPZ-KOLCDFICSA-N
MW300.34 g/mol
LogP-0.38
Rot. Bonds3

About (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 25141282) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID25141282
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name(2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NO)cc1
InChIInChI=1S/C12H16N2O5S/c1-8-2-4-10(5-3-8)20(18,19)14-7-9(15)6-11(14)12(16)13-17/h2-5,9,11,15,17H,6-7H2,1H3,(H,13,16)/t9-,11+/m1/s1
InChIKeyYESMHTZZRUQNPZ-KOLCDFICSA-N
XLogP-0.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid
CID 296099
(8S)-N-hydroxy-7-(4-methylphenyl)sulfonyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 25022463
1-Benzenesulfonyl-4-hydroxy-pyrrolidine-2-carboxylicacid hydroxyamide
CID 44569082
(3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxamide
CID 44576631
(3S)-N-hydroxy-2-(4-methylphenyl)sulfonyl-6,11-dioxa-2-azaspiro[4.6]undecane-3-carboxamide
CID 44576632
1-(4-Methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 614167
N-Tosyl-l-proline amide
CID 975602
N-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2971777
1-(4-Fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 55024994
(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 99960030
N-Tosyl-4-hydroxyproline amide
CID 617554
L-Proline, 4-hydroxy-1-[(4-methylphenyl)sulfonyl]-, (4R)-
CID 391526

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 25141282) is (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NO)cc1.
What is the InChIKey of (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YESMHTZZRUQNPZ-KOLCDFICSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8-2-4-10(5-3-8)20(18,19)14-7-9(15)6-11(14)12(16)13-17/h2-5,9,11,15,17H,6-7H2,1H3,(H,13,16)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 300.34 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,4-dihydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 25141282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).