(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide

C21H28N4O3S — CID 40566756

IUPAC(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N4O3S/c1-5-24(6-2)19-14-12-18(13-15-19)16-22-23-21(26)17(3)25(29(4,27)28)20-10-8-7-9-11-20/h7-17H,5-6H2,1-4H3,(H,23,26)/b22-16-/t17-/m0/s1
InChIKeyVBLWHBKGLVVUCH-DBZAVIBRSA-N
MW416.55 g/mol
LogP2.84
Rot. Bonds9

About (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide

(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 40566756) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
PubChem CID40566756
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N4O3S/c1-5-24(6-2)19-14-12-18(13-15-19)16-22-23-21(26)17(3)25(29(4,27)28)20-10-8-7-9-11-20/h7-17H,5-6H2,1-4H3,(H,23,26)/b22-16-/t17-/m0/s1
InChIKeyVBLWHBKGLVVUCH-DBZAVIBRSA-N
XLogP2.84
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 40567563
(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 9498435
(2R)-N-[[4-(diethylamino)phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 828197
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
(2R)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 7211191
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 9498467
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 43882093

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide (CID 40566756) is (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide is CCN(CC)c1ccc(/C=N\NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is VBLWHBKGLVVUCH-DBZAVIBRSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-5-24(6-2)19-14-12-18(13-15-19)16-22-23-21(26)17(3)25(29(4,27)28)20-10-8-7-9-11-20/h7-17H,5-6H2,1-4H3,(H,23,26)/b22-16-/t17-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 416.55 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 40566756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).