4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide

C13H18N2O5S — CID 79406673

IUPAC4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C13H18N2O5S/c1-2-14-21(19,20)10-5-3-9(4-6-10)13(18)15-7-11(16)12(17)8-15/h3-6,11-12,14,16-17H,2,7-8H2,1H3/t11-,12+
InChIKeyYPKQFDTZWVWPRL-TXEJJXNPSA-N
MW314.36 g/mol
LogP-0.84
Rot. Bonds4

About 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide

4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide (PubChem CID 79406673) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
PubChem CID79406673
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cc1
InChIInChI=1S/C13H18N2O5S/c1-2-14-21(19,20)10-5-3-9(4-6-10)13(18)15-7-11(16)12(17)8-15/h3-6,11-12,14,16-17H,2,7-8H2,1H3/t11-,12+
InChIKeyYPKQFDTZWVWPRL-TXEJJXNPSA-N
XLogP-0.84
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide (CID 79406673) is 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](O)[C@@H](O)C2)cc1.
What is the InChIKey of 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide?
The InChIKey is YPKQFDTZWVWPRL-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-2-14-21(19,20)10-5-3-9(4-6-10)13(18)15-7-11(16)12(17)8-15/h3-6,11-12,14,16-17H,2,7-8H2,1H3/t11-,12+.
What are the key properties of 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide?
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 79406673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).