benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate

C29H27ClN2O6S2 — CID 13243926

IUPACbenzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OCc1ccccc1)N1C(=O)C(NC(=O)Cc2ccccc2)C1SS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H27ClN2O6S2/c1-20(18-30)26(29(35)38-19-22-13-7-3-8-14-22)32-27(34)25(31-24(33)17-21-11-5-2-6-12-21)28(32)39-40(36,37)23-15-9-4-10-16-23/h2-16,25-26,28H,1,17-19H2,(H,31,33)
InChIKeyNDJXSPYESKRKGF-UHFFFAOYSA-N
MW599.13 g/mol
LogP3.91
Rot. Bonds12

About benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate

benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate (PubChem CID 13243926) has the molecular formula C29H27ClN2O6S2 and a molecular weight of 599.13 g/mol. Its IUPAC name is benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate.

Molecular Properties

Compound Namebenzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate
PubChem CID13243926
Molecular FormulaC29H27ClN2O6S2
Molecular Weight599.13 g/mol
Exact Mass598.10
IUPAC Namebenzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OCc1ccccc1)N1C(=O)C(NC(=O)Cc2ccccc2)C1SS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H27ClN2O6S2/c1-20(18-30)26(29(35)38-19-22-13-7-3-8-14-22)32-27(34)25(31-24(33)17-21-11-5-2-6-12-21)28(32)39-40(36,37)23-15-9-4-10-16-23/h2-16,25-26,28H,1,17-19H2,(H,31,33)
InChIKeyNDJXSPYESKRKGF-UHFFFAOYSA-N
XLogP3.91
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.13
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 3-(chloromethyl)-2-[2-chloro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]but-3-enoate
CID 70480307
(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2,4-dichlorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 139603768
(4-methoxyphenyl)methyl (Z)-2-[(2R,3R)-2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-4-chloro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 10509480
(4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate
CID 139603780
benzyl 2-[3-(2-amino-2-oxo-1-phenylethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 70455912
(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 67593930
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
benzyl 3-methoxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 54185115
benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
CID 21398298
(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 139603791
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
CID 70520874
(1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 88697135

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The IUPAC name of benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate (CID 13243926) is benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate.
What is the SMILES notation for benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The canonical SMILES for benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate is C=C(CCl)C(C(=O)OCc1ccccc1)N1C(=O)C(NC(=O)Cc2ccccc2)C1SS(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate?
The InChIKey is NDJXSPYESKRKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O6S2/c1-20(18-30)26(29(35)38-19-22-13-7-3-8-14-22)32-27(34)25(31-24(33)17-21-11-5-2-6-12-21)28(32)39-40(36,37)23-15-9-4-10-16-23/h2-16,25-26,28H,1,17-19H2,(H,31,33).
What are the key properties of benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate?
benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate has a molecular weight of 599.13 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate is sourced from PubChem (CID 13243926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).