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

C22H24ClN3O8S2 — CID 86734113

IUPAC4-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
SMILESC[C@@]1(Cl)CS[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H16ClN3O5S.C7H8O3S/c1-15(16)7-25-13-10(17)12(20)18(13)11(15)14(21)24-6-8-2-4-9(5-3-8)19(22)23;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,10-11,13H,6-7,17H2,1H3;2-5H,1H3,(H,8,9,10)/t10-,11+,13-,15-;/m1./s1
InChIKeyBFVNZSXELDEPBH-CGYYMJHKSA-N
MW558.03 g/mol
LogP2.49
Rot. Bonds5

About 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

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 (PubChem CID 86734113) has the molecular formula C22H24ClN3O8S2 and a molecular weight of 558.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID86734113
Molecular FormulaC22H24ClN3O8S2
Molecular Weight558.03 g/mol
Exact Mass557.07
IUPAC Name4-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
SMILESC[C@@]1(Cl)CS[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H16ClN3O5S.C7H8O3S/c1-15(16)7-25-13-10(17)12(20)18(13)11(15)14(21)24-6-8-2-4-9(5-3-8)19(22)23;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,10-11,13H,6-7,17H2,1H3;2-5H,1H3,(H,8,9,10)/t10-,11+,13-,15-;/m1./s1
InChIKeyBFVNZSXELDEPBH-CGYYMJHKSA-N
XLogP2.49
TPSA170.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.03
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 21314184
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
CID 22790809
(4-nitrophenyl)methyl (3S,6S)-3-chloro-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22808253
(4-nitrophenyl)methyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
4-methylbenzenesulfonic acid;(4-nitrophenyl)methyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 87853296
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(4-nitrophenyl)methyl (2S,5R)-6-[(2-chloroacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70541015
benzyl (5R)-6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,3'-cyclobutane]-1'-carboxylate;4-methylbenzenesulfonic acid
CID 158773003
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13276384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(Cl)CS[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is BFVNZSXELDEPBH-CGYYMJHKSA-N. The full InChI is InChI=1S/C15H16ClN3O5S.C7H8O3S/c1-15(16)7-25-13-10(17)12(20)18(13)11(15)14(21)24-6-8-2-4-9(5-3-8)19(22)23;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,10-11,13H,6-7,17H2,1H3;2-5H,1H3,(H,8,9,10)/t10-,11+,13-,15-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 558.03 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86734113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).