(4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate

C23H23N3O7S — CID 10696262

IUPAC(4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@H]32)cc1
InChIInChI=1S/C23H23N3O7S/c1-16-5-11-19(12-6-16)34(31,32)24-13-3-2-4-20(25-21(24)14-22(25)27)23(28)33-15-17-7-9-18(10-8-17)26(29)30/h2-3,5-12,20-21H,4,13-15H2,1H3/b3-2-/t20?,21-/m0/s1
InChIKeyYXGUHCALHFXMGQ-HUAWUWFQSA-N
MW485.52 g/mol
LogP2.52
Rot. Bonds6

About (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate

(4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate (PubChem CID 10696262) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate
PubChem CID10696262
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name(4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@H]32)cc1
InChIInChI=1S/C23H23N3O7S/c1-16-5-11-19(12-6-16)34(31,32)24-13-3-2-4-20(25-21(24)14-22(25)27)23(28)33-15-17-7-9-18(10-8-17)26(29)30/h2-3,5-12,20-21H,4,13-15H2,1H3/b3-2-/t20?,21-/m0/s1
InChIKeyYXGUHCALHFXMGQ-HUAWUWFQSA-N
XLogP2.52
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 140882354
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(4-nitrophenyl)methyl 7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 71440463
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
CID 10552486
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634494
3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 11762172
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3S,6R,7R)-7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 86734113

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate (CID 10696262) is (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate is Cc1ccc(S(=O)(=O)N2C/C=C\CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)C[C@H]32)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate?
The InChIKey is YXGUHCALHFXMGQ-HUAWUWFQSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-16-5-11-19(12-6-16)34(31,32)24-13-3-2-4-20(25-21(24)14-22(25)27)23(28)33-15-17-7-9-18(10-8-17)26(29)30/h2-3,5-12,20-21H,4,13-15H2,1H3/b3-2-/t20?,21-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate?
(4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4Z,8R)-7-(4-methylphenyl)sulfonyl-10-oxo-1,7-diazabicyclo[6.2.0]dec-4-ene-2-carboxylate is sourced from PubChem (CID 10696262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).