(4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate

C30H28ClFN2O6S2 — CID 139603780

IUPAC(4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate
SMILESC=C(CCl)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(/N=C/c2ccc(F)cc2)C1SS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H28ClFN2O6S2/c1-19-4-14-25(15-5-19)42(37,38)41-29-26(33-17-21-6-10-23(32)11-7-21)28(35)34(29)27(20(2)16-31)30(36)40-18-22-8-12-24(39-3)13-9-22/h4-15,17,26-27,29H,2,16,18H2,1,3H3/b33-17+
InChIKeyVAGWYFURSVZJEL-ATZGPIRCSA-N
MW631.15 g/mol
LogP5.13
Rot. Bonds12

About (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate

(4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate (PubChem CID 139603780) has the molecular formula C30H28ClFN2O6S2 and a molecular weight of 631.15 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate
PubChem CID139603780
Molecular FormulaC30H28ClFN2O6S2
Molecular Weight631.15 g/mol
Exact Mass630.11
IUPAC Name(4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate
SMILESC=C(CCl)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(/N=C/c2ccc(F)cc2)C1SS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H28ClFN2O6S2/c1-19-4-14-25(15-5-19)42(37,38)41-29-26(33-17-21-6-10-23(32)11-7-21)28(35)34(29)27(20(2)16-31)30(36)40-18-22-8-12-24(39-3)13-9-22/h4-15,17,26-27,29H,2,16,18H2,1,3H3/b33-17+
InChIKeyVAGWYFURSVZJEL-ATZGPIRCSA-N
XLogP5.13
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.15
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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 2-[2-(benzenesulfonylsulfanyl)-3-[(3,5-difluorophenyl)methylideneamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 139603791
benzyl 2-[2-(benzenesulfonylsulfanyl)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-(chloromethyl)but-3-enoate
CID 13243926
(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
(2R)-N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061423
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132632167
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
(2S)-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100685551
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100686739
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132688789
N-cyclohexyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132637251
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126192299

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate (CID 139603780) is (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate is C=C(CCl)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(/N=C/c2ccc(F)cc2)C1SS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate?
The InChIKey is VAGWYFURSVZJEL-ATZGPIRCSA-N. The full InChI is InChI=1S/C30H28ClFN2O6S2/c1-19-4-14-25(15-5-19)42(37,38)41-29-26(33-17-21-6-10-23(32)11-7-21)28(35)34(29)27(20(2)16-31)30(36)40-18-22-8-12-24(39-3)13-9-22/h4-15,17,26-27,29H,2,16,18H2,1,3H3/b33-17+.
What are the key properties of (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate?
(4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate has a molecular weight of 631.15 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-(chloromethyl)-2-[3-[(4-fluorophenyl)methylideneamino]-2-(4-methylphenyl)sulfonylsulfanyl-4-oxoazetidin-1-yl]but-3-enoate is sourced from PubChem (CID 139603780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).