7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene

C19H18N2O6S — CID 102409241

IUPAC7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2C3C=COC(COCc4ccccc4)C32)cc1
InChIInChI=1S/C19H18N2O6S/c22-21(23)15-6-8-16(9-7-15)28(24,25)20-17-10-11-27-18(19(17)20)13-26-12-14-4-2-1-3-5-14/h1-11,17-19H,12-13H2
InChIKeyAICHDNFSCZMNGZ-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.47
Rot. Bonds7

About 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene

7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene (PubChem CID 102409241) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene.

Molecular Properties

Compound Name7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene
PubChem CID102409241
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2C3C=COC(COCc4ccccc4)C32)cc1
InChIInChI=1S/C19H18N2O6S/c22-21(23)15-6-8-16(9-7-15)28(24,25)20-17-10-11-27-18(19(17)20)13-26-12-14-4-2-1-3-5-14/h1-11,17-19H,12-13H2
InChIKeyAICHDNFSCZMNGZ-UHFFFAOYSA-N
XLogP2.47
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.47
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 101481463
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
(2S,3R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 10780268
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 2734741
(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054
1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100966430
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
N-(4-nitrophenyl)sulfonyl-3-phenylmethoxypropanamide
CID 156816970
4-methyl-5-nitro-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 171557116
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene?
The IUPAC name of 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene (CID 102409241) is 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene.
What is the SMILES notation for 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene?
The canonical SMILES for 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene is O=[N+]([O-])c1ccc(S(=O)(=O)N2C3C=COC(COCc4ccccc4)C32)cc1.
What is the InChIKey of 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene?
The InChIKey is AICHDNFSCZMNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S/c22-21(23)15-6-8-16(9-7-15)28(24,25)20-17-10-11-27-18(19(17)20)13-26-12-14-4-2-1-3-5-14/h1-11,17-19H,12-13H2.
What are the key properties of 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene?
7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene has a molecular weight of 402.43 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene is sourced from PubChem (CID 102409241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).