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

C16H20N4O3S — CID 129282399

IUPAC(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
SMILESNS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)CC1
InChIInChI=1S/C16H20N4O3S/c17-24(22,23)19-7-5-13(15(21)6-8-19)16-12-4-2-1-3-11(12)14-9-18-10-20(14)16/h1-4,9-10,13,15-16,21H,5-8H2,(H2,17,22,23)/t13-,15-,16-/m1/s1
InChIKeyRCXCVLFWAGCYFP-FVQBIDKESA-N
MW348.43 g/mol
LogP0.73
Rot. Bonds2

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

(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide (PubChem CID 129282399) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
PubChem CID129282399
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
SMILESNS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)CC1
InChIInChI=1S/C16H20N4O3S/c17-24(22,23)19-7-5-13(15(21)6-8-19)16-12-4-2-1-3-11(12)14-9-18-10-20(14)16/h1-4,9-10,13,15-16,21H,5-8H2,(H2,17,22,23)/t13-,15-,16-/m1/s1
InChIKeyRCXCVLFWAGCYFP-FVQBIDKESA-N
XLogP0.73
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide?
The IUPAC name of (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide (CID 129282399) is (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide.
What is the SMILES notation for (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide?
The canonical SMILES for (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide is NS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)CC1.
What is the InChIKey of (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide?
The InChIKey is RCXCVLFWAGCYFP-FVQBIDKESA-N. The full InChI is InChI=1S/C16H20N4O3S/c17-24(22,23)19-7-5-13(15(21)6-8-19)16-12-4-2-1-3-11(12)14-9-18-10-20(14)16/h1-4,9-10,13,15-16,21H,5-8H2,(H2,17,22,23)/t13-,15-,16-/m1/s1.
What are the key properties of (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide?
(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide has a molecular weight of 348.43 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide is sourced from PubChem (CID 129282399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).