(3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C21H25N3O7S — CID 91467082

IUPAC(3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESO=C1CC(NC(=O)[C@@H]2CC[C@H]3CC=CC[C@H](NS(=O)(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIInChI=1S/C21H25N3O7S/c25-18-12-16(21(28)31-18)22-19(26)17-11-10-13-6-4-5-9-15(20(27)24(13)17)23-32(29,30)14-7-2-1-3-8-14/h1-5,7-8,13,15-17,21,23,28H,6,9-12H2,(H,22,26)/t13-,15+,16?,17+,21?/m1/s1
InChIKeyZMWVNJYTVKKWJW-PIBYXQNFSA-N
MW463.51 g/mol
LogP-0.21
Rot. Bonds5

About (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 91467082) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID91467082
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name(3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESO=C1CC(NC(=O)[C@@H]2CC[C@H]3CC=CC[C@H](NS(=O)(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIInChI=1S/C21H25N3O7S/c25-18-12-16(21(28)31-18)22-19(26)17-11-10-13-6-4-5-9-15(20(27)24(13)17)23-32(29,30)14-7-2-1-3-8-14/h1-5,7-8,13,15-17,21,23,28H,6,9-12H2,(H,22,26)/t13-,15+,16?,17+,21?/m1/s1
InChIKeyZMWVNJYTVKKWJW-PIBYXQNFSA-N
XLogP-0.21
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(8Z)-6-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 23571414
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-6-(naphthalene-2-carbonylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90890743
[4-[[(3S,6S,8Z,10aS)-3-[(2-hydroxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate
CID 23571405
N-(2-hydroxy-5-oxooxolan-3-yl)-6-(isoquinolin-1-ylamino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 161315190
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[4-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 90944912
(4S,7S,11aS)-7-benzamido-2-ethylsulfonyl-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 91279487
(4S,7S,9Z,11aS)-2-acetyl-7-benzamido-N-(2-hydroxy-5-oxooxolan-3-yl)-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 58741989
(3S,6S,8Z,10aR)-6-benzamido-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 58632010
(3S,6S,10aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-6-[[3-(trifluoromethyl)benzoyl]amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91453830
[4-[[(3S,6S,10aS)-3-[(2-ethoxy-5-oxooxolan-3-yl)carbamoyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]phenyl] benzoate
CID 90898260
(3S,6S,10aS)-N-(2-ethoxy-5-oxooxolan-3-yl)-5-oxo-6-[[2-(trifluoromethyl)benzoyl]amino]-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 91411248
(4S,7S,11aS)-N-(2-hydroxy-5-oxooxolan-3-yl)-7-(isoquinoline-1-carbonylamino)-2-methyl-6-oxo-3,4,7,8,11,11a-hexahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide
CID 90876455

Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 91467082) is (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is O=C1CC(NC(=O)[C@@H]2CC[C@H]3CC=CC[C@H](NS(=O)(=O)c4ccccc4)C(=O)N32)C(O)O1.
What is the InChIKey of (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is ZMWVNJYTVKKWJW-PIBYXQNFSA-N. The full InChI is InChI=1S/C21H25N3O7S/c25-18-12-16(21(28)31-18)22-19(26)17-11-10-13-6-4-5-9-15(20(27)24(13)17)23-32(29,30)14-7-2-1-3-8-14/h1-5,7-8,13,15-17,21,23,28H,6,9-12H2,(H,22,26)/t13-,15+,16?,17+,21?/m1/s1.
What are the key properties of (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 463.51 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-6-(benzenesulfonamido)-N-(2-hydroxy-5-oxooxolan-3-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 91467082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).