(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C32H32N4O7S — CID 126032195

IUPAC(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)[C@@H](C)N(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C32H32N4O7S/c1-23(36(44(3,39)40)26-13-19-30(20-14-26)43-29-7-5-4-6-8-29)32(38)35-33-21-24-9-15-28(16-10-24)42-22-31(37)34-25-11-17-27(41-2)18-12-25/h4-21,23H,22H2,1-3H3,(H,34,37)(H,35,38)/b33-21-/t23-/m1/s1
InChIKeyUXTVCGLEYYSFKV-MFVRALHWSA-N
MW616.70 g/mol
LogP4.81
Rot. Bonds13

About (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 126032195) has the molecular formula C32H32N4O7S and a molecular weight of 616.70 g/mol. Its IUPAC name is (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID126032195
Molecular FormulaC32H32N4O7S
Molecular Weight616.70 g/mol
Exact Mass616.20
IUPAC Name(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCOc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)[C@@H](C)N(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C32H32N4O7S/c1-23(36(44(3,39)40)26-13-19-30(20-14-26)43-29-7-5-4-6-8-29)32(38)35-33-21-24-9-15-28(16-10-24)42-22-31(37)34-25-11-17-27(41-2)18-12-25/h4-21,23H,22H2,1-3H3,(H,34,37)(H,35,38)/b33-21-/t23-/m1/s1
InChIKeyUXTVCGLEYYSFKV-MFVRALHWSA-N
XLogP4.81
TPSA135.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.70
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 9498435
(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 43882093
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 9498467
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
2-[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 5429334
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126034810
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-methylpropanamide
CID 94833201
(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 40566756

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 126032195) is (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is COc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)[C@@H](C)N(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is UXTVCGLEYYSFKV-MFVRALHWSA-N. The full InChI is InChI=1S/C32H32N4O7S/c1-23(36(44(3,39)40)26-13-19-30(20-14-26)43-29-7-5-4-6-8-29)32(38)35-33-21-24-9-15-28(16-10-24)42-22-31(37)34-25-11-17-27(41-2)18-12-25/h4-21,23H,22H2,1-3H3,(H,34,37)(H,35,38)/b33-21-/t23-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 616.70 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 126032195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).