[(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C15H15N3O8S2 — CID 54532180

IUPAC[(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=C(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H](N)[C@@H]2SC1
InChIInChI=1S/C15H15N3O8S2/c1-8(19)25-6-9-7-27-14-12(16)13(20)17(14)15(9)28(23,24)26-11-4-2-10(3-5-11)18(21)22/h2-5,12,14H,6-7,16H2,1H3/t12-,14-/m0/s1
InChIKeyYXHQNVNJOAMWJA-JSGCOSHPSA-N
MW429.43 g/mol
LogP0.32
Rot. Bonds6

About [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 54532180) has the molecular formula C15H15N3O8S2 and a molecular weight of 429.43 g/mol. Its IUPAC name is [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID54532180
Molecular FormulaC15H15N3O8S2
Molecular Weight429.43 g/mol
Exact Mass429.03
IUPAC Name[(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCC(=O)OCC1=C(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H](N)[C@@H]2SC1
InChIInChI=1S/C15H15N3O8S2/c1-8(19)25-6-9-7-27-14-12(16)13(20)17(14)15(9)28(23,24)26-11-4-2-10(3-5-11)18(21)22/h2-5,12,14H,6-7,16H2,1H3/t12-,14-/m0/s1
InChIKeyYXHQNVNJOAMWJA-JSGCOSHPSA-N
XLogP0.32
TPSA159.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 22798310
(4-nitrophenyl)methyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13038744
(6R)-7-amino-3-[(4-nitrobenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70491940
(4-nitrophenyl)methyl (6R)-7-amino-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88729380
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
(4-methoxyphenyl)methyl 7-amino-3-[(4-nitrophenyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 159327798
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid;dihydrate
CID 173424976
(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-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
(6S)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 88783843
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 (6R,7S)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15574661

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 54532180) is [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CC(=O)OCC1=C(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H](N)[C@@H]2SC1.
What is the InChIKey of [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is YXHQNVNJOAMWJA-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H15N3O8S2/c1-8(19)25-6-9-7-27-14-12(16)13(20)17(14)15(9)28(23,24)26-11-4-2-10(3-5-11)18(21)22/h2-5,12,14H,6-7,16H2,1H3/t12-,14-/m0/s1.
What are the key properties of [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 429.43 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-7-amino-2-(4-nitrophenoxy)sulfonyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 54532180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).