4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

C23H23N3O5S — CID 135951620

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)ccc1O
InChIInChI=1S/C23H23N3O5S/c1-31-22-14-18(8-13-21(22)27)15-24-25-23(28)19-9-11-20(12-10-19)26(32(2,29)30)16-17-6-4-3-5-7-17/h3-15,27H,16H2,1-2H3,(H,25,28)/b24-15-
InChIKeyRVENMXRLQWDQJL-IWIPYMOSSA-N
MW453.52 g/mol
LogP3.13
Rot. Bonds8

About 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 135951620) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
PubChem CID135951620
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)ccc1O
InChIInChI=1S/C23H23N3O5S/c1-31-22-14-18(8-13-21(22)27)15-24-25-23(28)19-9-11-20(12-10-19)26(32(2,29)30)16-17-6-4-3-5-7-17/h3-15,27H,16H2,1-2H3,(H,25,28)/b24-15-
InChIKeyRVENMXRLQWDQJL-IWIPYMOSSA-N
XLogP3.13
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.13
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

N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033739
4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5139007
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137059961
2-(4-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137122263
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(phenoxymethyl)benzamide
CID 135551685
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878724
[4-[(E)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6873213
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150873
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(phenylsulfanylmethyl)benzamide
CID 137172347
4-(aminomethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135899399
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 98094037

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (CID 135951620) is 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)ccc1O.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is RVENMXRLQWDQJL-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-31-22-14-18(8-13-21(22)27)15-24-25-23(28)19-9-11-20(12-10-19)26(32(2,29)30)16-17-6-4-3-5-7-17/h3-15,27H,16H2,1-2H3,(H,25,28)/b24-15-.
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 453.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135951620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).