(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide

C18H22N4O3S — CID 129296451

IUPAC(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
SMILESNS(=O)(=O)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C18H22N4O3S/c19-26(24,25)21-7-5-18(6-8-21)9-14(17(18)23)16-13-4-2-1-3-12(13)15-10-20-11-22(15)16/h1-4,10-11,14,16-17,23H,5-9H2,(H2,19,24,25)/t14-,16+,17-/m0/s1
InChIKeyPRLBJYWZYZGEHX-UAGQMJEPSA-N
MW374.47 g/mol
LogP1.12
Rot. Bonds2

About (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide

(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide (PubChem CID 129296451) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
PubChem CID129296451
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
SMILESNS(=O)(=O)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C18H22N4O3S/c19-26(24,25)21-7-5-18(6-8-21)9-14(17(18)23)16-13-4-2-1-3-12(13)15-10-20-11-22(15)16/h1-4,10-11,14,16-17,23H,5-9H2,(H2,19,24,25)/t14-,16+,17-/m0/s1
InChIKeyPRLBJYWZYZGEHX-UAGQMJEPSA-N
XLogP1.12
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
7-(aminomethylsulfonyl)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonan-3-ol
CID 137387019
4-hydroxy-3-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decane-8-sulfonamide
CID 137373726
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
(2S,3R)-7-(difluoromethylsulfonyl)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 137387584
(2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
CID 137387032
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 137406140
(4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
CID 129282470
(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
CID 129282399
(2R,3R)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-oxaspiro[3.5]nonan-3-ol
CID 137405685
(3S,4S)-8-ethylsulfonyl-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-4-ol
CID 129296708
(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide
CID 129282540

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide (CID 129296451) is (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide is NS(=O)(=O)N1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide?
The InChIKey is PRLBJYWZYZGEHX-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H22N4O3S/c19-26(24,25)21-7-5-18(6-8-21)9-14(17(18)23)16-13-4-2-1-3-12(13)15-10-20-11-22(15)16/h1-4,10-11,14,16-17,23H,5-9H2,(H2,19,24,25)/t14-,16+,17-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide?
(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide has a molecular weight of 374.47 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide is sourced from PubChem (CID 129296451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).