(2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide

C11H14N2O5S — CID 44569082

IUPAC(2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide
SMILESO=C(NO)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14N2O5S/c14-8-6-10(11(15)12-16)13(7-8)19(17,18)9-4-2-1-3-5-9/h1-5,8,10,14,16H,6-7H2,(H,12,15)/t8-,10+/m1/s1
InChIKeyJTEZZZAMYIVVNR-SCZZXKLOSA-N
MW286.31 g/mol
LogP-0.68
Rot. Bonds3

About (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide

(2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide (PubChem CID 44569082) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide
PubChem CID44569082
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide
SMILESO=C(NO)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14N2O5S/c14-8-6-10(11(15)12-16)13(7-8)19(17,18)9-4-2-1-3-5-9/h1-5,8,10,14,16H,6-7H2,(H,12,15)/t8-,10+/m1/s1
InChIKeyJTEZZZAMYIVVNR-SCZZXKLOSA-N
XLogP-0.68
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.68
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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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide (CID 44569082) is (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide is O=C(NO)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide?
The InChIKey is JTEZZZAMYIVVNR-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H14N2O5S/c14-8-6-10(11(15)12-16)13(7-8)19(17,18)9-4-2-1-3-5-9/h1-5,8,10,14,16H,6-7H2,(H,12,15)/t8-,10+/m1/s1.
What are the key properties of (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide has a molecular weight of 286.31 g/mol, XLogP of -0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(benzenesulfonyl)-N,4-dihydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 44569082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).