4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide

C21H26N4O5S — CID 126117645

IUPAC4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
SMILESCC(C)NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N4O5S/c1-15(2)23-20(26)14-30-19-11-5-16(6-12-19)13-22-24-21(27)17-7-9-18(10-8-17)25(3)31(4,28)29/h5-13,15H,14H2,1-4H3,(H,23,26)(H,24,27)/b22-13-
InChIKeyHYNWCFCOTYFDFI-XKZIYDEJSA-N
MW446.53 g/mol
LogP1.75
Rot. Bonds9

About 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide

4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126117645) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
PubChem CID126117645
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
SMILESCC(C)NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N4O5S/c1-15(2)23-20(26)14-30-19-11-5-16(6-12-19)13-22-24-21(27)17-7-9-18(10-8-17)25(3)31(4,28)29/h5-13,15H,14H2,1-4H3,(H,23,26)(H,24,27)/b22-13-
InChIKeyHYNWCFCOTYFDFI-XKZIYDEJSA-N
XLogP1.75
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 94833106
4-[methyl(methylsulfonyl)amino]-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 126126939
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126122035
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126150848
N-[(Z)-(4-bromophenyl)methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126146513
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]benzamide
CID 129440945
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-pentan-3-ylacetamide
CID 94140265
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 126124875
N-(1-methoxypropan-2-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 43888448
N'-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-propan-2-ylpropanediamide
CID 94863681
N-[1-(4-fluorophenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 43906829
4-methoxy-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 92850497

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide (CID 126117645) is 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide is CC(C)NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is HYNWCFCOTYFDFI-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-15(2)23-20(26)14-30-19-11-5-16(6-12-19)13-22-24-21(27)17-7-9-18(10-8-17)25(3)31(4,28)29/h5-13,15H,14H2,1-4H3,(H,23,26)(H,24,27)/b22-13-.
What are the key properties of 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide?
4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 446.53 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(methylsulfonyl)amino]-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126117645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).