benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H21ClN2O5S — CID 22812295

IUPACbenzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)Nc1ccc(S(=O)C2(Cl)CC3CC(=O)N3[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-14(26)24-16-7-9-18(10-8-16)31(29)22(23)12-17-11-19(27)25(17)20(22)21(28)30-13-15-5-3-2-4-6-15/h2-10,17,20H,11-13H2,1H3,(H,24,26)/t17?,20-,22?,31?/m1/s1
InChIKeyMZMCUDXZKKYXIH-ZBGIUFNCSA-N
MW460.94 g/mol
LogP2.80
Rot. Bonds6

About benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22812295) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22812295
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Namebenzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)Nc1ccc(S(=O)C2(Cl)CC3CC(=O)N3[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-14(26)24-16-7-9-18(10-8-16)31(29)22(23)12-17-11-19(27)25(17)20(22)21(28)30-13-15-5-3-2-4-6-15/h2-10,17,20H,11-13H2,1H3,(H,24,26)/t17?,20-,22?,31?/m1/s1
InChIKeyMZMCUDXZKKYXIH-ZBGIUFNCSA-N
XLogP2.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(benzenesulfinyl)-3-chloro-6-(4-methoxy-4-oxobut-2-enyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54378895
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9067828
N-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]phenyl]acetamide
CID 108876378
N-(4-acetamidophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 42997175
benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515752
benzyl (4-acetamidophenyl)sulfanylformate
CID 5325418
benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 57109845
benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526355
benzyl 3-[2-(dibenzylamino)ethylidene]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70505931
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
[2-(4-acetylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898719
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22812295) is benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)Nc1ccc(S(=O)C2(Cl)CC3CC(=O)N3[C@@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MZMCUDXZKKYXIH-ZBGIUFNCSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-14(26)24-16-7-9-18(10-8-16)31(29)22(23)12-17-11-19(27)25(17)20(22)21(28)30-13-15-5-3-2-4-6-15/h2-10,17,20H,11-13H2,1H3,(H,24,26)/t17?,20-,22?,31?/m1/s1.
What are the key properties of benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 460.94 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(4-acetamidophenyl)sulfinyl-3-chloro-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22812295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).