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

C22H28N4O5S — CID 52500858

IUPAC4-[[(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
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H]2CN3CCC[C@@H]3CO2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O5S/c1-2-25(17-7-4-3-5-8-17)32(29,30)20-10-11-21(22(13-20)26(27)28)23-14-19-15-24-12-6-9-18(24)16-31-19/h3-5,7-8,10-11,13,18-19,23H,2,6,9,12,14-16H2,1H3/t18-,19-/m1/s1
InChIKeyRUDXZHXEFNHZKE-RTBURBONSA-N
MW460.56 g/mol
LogP3.09
Rot. Bonds8

About 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

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 (PubChem CID 52500858) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID52500858
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name4-[[(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
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H]2CN3CCC[C@@H]3CO2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O5S/c1-2-25(17-7-4-3-5-8-17)32(29,30)20-10-11-21(22(13-20)26(27)28)23-14-19-15-24-12-6-9-18(24)16-31-19/h3-5,7-8,10-11,13,18-19,23H,2,6,9,12,14-16H2,1H3/t18-,19-/m1/s1
InChIKeyRUDXZHXEFNHZKE-RTBURBONSA-N
XLogP3.09
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline
CID 129377648
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-nitroaniline
CID 79082023
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine
CID 98846267
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 78885381
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
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine
CID 79035479
N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 167914304
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
N-[(4-cyclopropylmorpholin-2-yl)methyl]-2-nitroaniline
CID 67501196
N-ethyl-4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 97248157
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-nitropyridin-3-amine
CID 78992980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H]2CN3CCC[C@@H]3CO2)c([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is RUDXZHXEFNHZKE-RTBURBONSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-2-25(17-7-4-3-5-8-17)32(29,30)20-10-11-21(22(13-20)26(27)28)23-14-19-15-24-12-6-9-18(24)16-31-19/h3-5,7-8,10-11,13,18-19,23H,2,6,9,12,14-16H2,1H3/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 460.56 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52500858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).