2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C17H17Cl2N3O5S — CID 137124974

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)ccc1O
InChIInChI=1S/C17H17Cl2N3O5S/c1-27-16-7-11(3-6-15(16)23)9-20-21-17(24)10-22(28(2,25)26)12-4-5-13(18)14(19)8-12/h3-9,23H,10H2,1-2H3,(H,21,24)/b20-9-
InChIKeyUINPDLVKJQPWIF-UKWGHVSLSA-N
MW446.31 g/mol
LogP2.62
Rot. Bonds7

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 137124974) has the molecular formula C17H17Cl2N3O5S and a molecular weight of 446.31 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID137124974
Molecular FormulaC17H17Cl2N3O5S
Molecular Weight446.31 g/mol
Exact Mass445.03
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)ccc1O
InChIInChI=1S/C17H17Cl2N3O5S/c1-27-16-7-11(3-6-15(16)23)9-20-21-17(24)10-22(28(2,25)26)12-4-5-13(18)14(19)8-12/h3-9,23H,10H2,1-2H3,(H,21,24)/b20-9-
InChIKeyUINPDLVKJQPWIF-UKWGHVSLSA-N
XLogP2.62
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137122263
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135422675
N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135419540
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126192277
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
2-(N-(4-acetamidophenyl)sulfonyl-4-methoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044724
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136905651
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
CID 126035617
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 135842449
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126125260
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 137124974) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)ccc1O.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is UINPDLVKJQPWIF-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H17Cl2N3O5S/c1-27-16-7-11(3-6-15(16)23)9-20-21-17(24)10-22(28(2,25)26)12-4-5-13(18)14(19)8-12/h3-9,23H,10H2,1-2H3,(H,21,24)/b20-9-.
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 446.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137124974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).