2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide

C22H30N4O6S — CID 162497525

IUPAC2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1[C@H]1COC2(CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)C1
InChIInChI=1S/C22H30N4O6S/c23-33(29,30)19-4-2-1-3-16(19)15-11-22(32-13-15)6-9-25(10-7-22)21(28)26-8-5-18-17(12-26)24-20(27)14-31-18/h1-4,15,17-18H,5-14H2,(H,24,27)(H2,23,29,30)/t15-,17-,18+/m1/s1
InChIKeyOUFGHELLCUQDAD-NXHRZFHOSA-N
MW478.57 g/mol
LogP0.38
Rot. Bonds2

About 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide

2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide (PubChem CID 162497525) has the molecular formula C22H30N4O6S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide
PubChem CID162497525
Molecular FormulaC22H30N4O6S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1[C@H]1COC2(CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)C1
InChIInChI=1S/C22H30N4O6S/c23-33(29,30)19-4-2-1-3-16(19)15-11-22(32-13-15)6-9-25(10-7-22)21(28)26-8-5-18-17(12-26)24-20(27)14-31-18/h1-4,15,17-18H,5-14H2,(H,24,27)(H2,23,29,30)/t15-,17-,18+/m1/s1
InChIKeyOUFGHELLCUQDAD-NXHRZFHOSA-N
XLogP0.38
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide?
The IUPAC name of 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide (CID 162497525) is 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1[C@H]1COC2(CCN(C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)CC2)C1.
What is the InChIKey of 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide?
The InChIKey is OUFGHELLCUQDAD-NXHRZFHOSA-N. The full InChI is InChI=1S/C22H30N4O6S/c23-33(29,30)19-4-2-1-3-16(19)15-11-22(32-13-15)6-9-25(10-7-22)21(28)26-8-5-18-17(12-26)24-20(27)14-31-18/h1-4,15,17-18H,5-14H2,(H,24,27)(H2,23,29,30)/t15-,17-,18+/m1/s1.
What are the key properties of 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide?
2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide has a molecular weight of 478.57 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-8-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]benzenesulfonamide is sourced from PubChem (CID 162497525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).