N-[[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]methylidene]benzenesulfonamide

C23H30N4O6S — CID 174084131

IUPACN-[[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]methylidene]benzenesulfonamide
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC4(CC3)CC(C=NS(=O)(=O)c3ccccc3)CO4)C[C@H]2N1
InChIInChI=1S/C23H30N4O6S/c28-21-16-32-20-6-9-27(14-19(20)25-21)22(29)26-10-7-23(8-11-26)12-17(15-33-23)13-24-34(30,31)18-4-2-1-3-5-18/h1-5,13,17,19-20H,6-12,14-16H2,(H,25,28)/t17?,19-,20+/m1/s1
InChIKeyZUBPNVZQVHQLKP-GQXIWKRZSA-N
MW490.58 g/mol
LogP1.03
Rot. Bonds3

About N-[[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]methylidene]benzenesulfonamide

N-[[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]methylidene]benzenesulfonamide (PubChem CID 174084131) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[[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]methylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[[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]methylidene]benzenesulfonamide
PubChem CID174084131
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-[[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]methylidene]benzenesulfonamide
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCC4(CC3)CC(C=NS(=O)(=O)c3ccccc3)CO4)C[C@H]2N1
InChIInChI=1S/C23H30N4O6S/c28-21-16-32-20-6-9-27(14-19(20)25-21)22(29)26-10-7-23(8-11-26)12-17(15-33-23)13-24-34(30,31)18-4-2-1-3-5-18/h1-5,13,17,19-20H,6-12,14-16H2,(H,25,28)/t17?,19-,20+/m1/s1
InChIKeyZUBPNVZQVHQLKP-GQXIWKRZSA-N
XLogP1.03
TPSA117.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[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]methylidene]benzenesulfonamide?
The IUPAC name of N-[[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]methylidene]benzenesulfonamide (CID 174084131) is N-[[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]methylidene]benzenesulfonamide.
What is the SMILES notation for N-[[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]methylidene]benzenesulfonamide?
The canonical SMILES for N-[[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]methylidene]benzenesulfonamide is O=C1CO[C@H]2CCN(C(=O)N3CCC4(CC3)CC(C=NS(=O)(=O)c3ccccc3)CO4)C[C@H]2N1.
What is the InChIKey of N-[[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]methylidene]benzenesulfonamide?
The InChIKey is ZUBPNVZQVHQLKP-GQXIWKRZSA-N. The full InChI is InChI=1S/C23H30N4O6S/c28-21-16-32-20-6-9-27(14-19(20)25-21)22(29)26-10-7-23(8-11-26)12-17(15-33-23)13-24-34(30,31)18-4-2-1-3-5-18/h1-5,13,17,19-20H,6-12,14-16H2,(H,25,28)/t17?,19-,20+/m1/s1.
What are the key properties of N-[[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]methylidene]benzenesulfonamide?
N-[[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]methylidene]benzenesulfonamide has a molecular weight of 490.58 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[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]methylidene]benzenesulfonamide is sourced from PubChem (CID 174084131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).