(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide

C14H16N4O3S — CID 129282540

IUPAC(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide
SMILESNS(=O)(=O)N1C[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C14H16N4O3S/c15-22(20,21)17-6-11(13(19)7-17)14-10-4-2-1-3-9(10)12-5-16-8-18(12)14/h1-5,8,11,13-14,19H,6-7H2,(H2,15,20,21)/t11-,13-,14-/m1/s1
InChIKeyXNDNYVJNEFXVNI-MRVWCRGKSA-N
MW320.37 g/mol
LogP-0.05
Rot. Bonds2

About (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide

(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide (PubChem CID 129282540) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide
PubChem CID129282540
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide
SMILESNS(=O)(=O)N1C[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C14H16N4O3S/c15-22(20,21)17-6-11(13(19)7-17)14-10-4-2-1-3-9(10)12-5-16-8-18(12)14/h1-5,8,11,13-14,19H,6-7H2,(H2,15,20,21)/t11-,13-,14-/m1/s1
InChIKeyXNDNYVJNEFXVNI-MRVWCRGKSA-N
XLogP-0.05
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide (CID 129282540) is (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide is NS(=O)(=O)N1C[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1.
What is the InChIKey of (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide?
The InChIKey is XNDNYVJNEFXVNI-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H16N4O3S/c15-22(20,21)17-6-11(13(19)7-17)14-10-4-2-1-3-9(10)12-5-16-8-18(12)14/h1-5,8,11,13-14,19H,6-7H2,(H2,15,20,21)/t11-,13-,14-/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide?
(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide has a molecular weight of 320.37 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 129282540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).