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

C16H20N4O3S — CID 129282470

IUPAC(4S,5R)-4-hydroxy-5-[(5R)-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-/m0/s1
InChIKeyRCXCVLFWAGCYFP-BPUTZDHNSA-N
MW348.43 g/mol
LogP0.73
Rot. Bonds2

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

(4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide (PubChem CID 129282470) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
PubChem CID129282470
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(4S,5R)-4-hydroxy-5-[(5R)-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-/m0/s1
InChIKeyRCXCVLFWAGCYFP-BPUTZDHNSA-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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Related Compounds

(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
CID 129282399
(3R,4R)-3-hydroxy-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-sulfonamide
CID 137405669
(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol
CID 129283212
4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-sulfonamide
CID 137374322
(3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol
CID 129282491
1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 161314007
4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-sulfonamide
CID 137373726
(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide
CID 129282540
(3S,4S)-3-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide
CID 129282644
(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 137405648
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide;(2R,3S)-3-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
CID 157198361

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide?
The IUPAC name of (4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide (CID 129282470) is (4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide.
What is the SMILES notation for (4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide?
The canonical SMILES for (4S,5R)-4-hydroxy-5-[(5R)-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 (4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide?
The InChIKey is RCXCVLFWAGCYFP-BPUTZDHNSA-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-/m0/s1.
What are the key properties of (4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide?
(4S,5R)-4-hydroxy-5-[(5R)-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 (4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide is sourced from PubChem (CID 129282470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).