4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide

C22H27N3O5S — CID 124737598

IUPAC4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCO[C@H]3CCCC[C@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O5S/c1-2-24(17-8-4-3-5-9-17)31(28,29)18-12-13-19(21(16-18)25(26)27)23-14-15-30-22-11-7-6-10-20(22)23/h3-5,8-9,12-13,16,20,22H,2,6-7,10-11,14-15H2,1H3/t20-,22+/m1/s1
InChIKeyPUHYDEUYLPJYDX-IRLDBZIGSA-N
MW445.54 g/mol
LogP3.96
Rot. Bonds6

About 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide

4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 124737598) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
PubChem CID124737598
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCO[C@H]3CCCC[C@H]32)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O5S/c1-2-24(17-8-4-3-5-9-17)31(28,29)18-12-13-19(21(16-18)25(26)27)23-14-15-30-22-11-7-6-10-20(22)23/h3-5,8-9,12-13,16,20,22H,2,6-7,10-11,14-15H2,1H3/t20-,22+/m1/s1
InChIKeyPUHYDEUYLPJYDX-IRLDBZIGSA-N
XLogP3.96
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 97248157
1-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]piperidine-4-carboxamide
CID 55346674
N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 133344495
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
4-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methylamino]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 52500858
(1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol
CID 63372647
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-nitroaniline
CID 62506807
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine
CID 95764746
N-methyl-4-[(2S)-2-[(N-methylanilino)methyl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 52501124
4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4877058
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide (CID 124737598) is 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCO[C@H]3CCCC[C@H]32)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is PUHYDEUYLPJYDX-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-2-24(17-8-4-3-5-9-17)31(28,29)18-12-13-19(21(16-18)25(26)27)23-14-15-30-22-11-7-6-10-20(22)23/h3-5,8-9,12-13,16,20,22H,2,6-7,10-11,14-15H2,1H3/t20-,22+/m1/s1.
What are the key properties of 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide?
4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 124737598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).