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

C25H25FN4O5S — CID 9498435

IUPAC(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H25FN4O5S/c1-18(30(36(2,33)34)22-6-4-3-5-7-22)25(32)29-27-16-19-8-14-23(15-9-19)35-17-24(31)28-21-12-10-20(26)11-13-21/h3-16,18H,17H2,1-2H3,(H,28,31)(H,29,32)/b27-16-/t18-/m0/s1
InChIKeyJEMWZVROKCNREZ-GEGDGZKASA-N
MW512.56 g/mol
LogP3.15
Rot. Bonds10

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

(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide (PubChem CID 9498435) has the molecular formula C25H25FN4O5S and a molecular weight of 512.56 g/mol. Its IUPAC name is (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
PubChem CID9498435
Molecular FormulaC25H25FN4O5S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H25FN4O5S/c1-18(30(36(2,33)34)22-6-4-3-5-7-22)25(32)29-27-16-19-8-14-23(15-9-19)35-17-24(31)28-21-12-10-20(26)11-13-21/h3-16,18H,17H2,1-2H3,(H,28,31)(H,29,32)/b27-16-/t18-/m0/s1
InChIKeyJEMWZVROKCNREZ-GEGDGZKASA-N
XLogP3.15
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.15
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'}

Analyze (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 43882093
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 94833202
(2R)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 9498467
(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
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
N-(4-fluorophenyl)-2-[4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6091071
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2,2-diphenylacetamide
CID 94833111
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126236043

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide (CID 9498435) is (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide is C[C@@H](C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
The InChIKey is JEMWZVROKCNREZ-GEGDGZKASA-N. The full InChI is InChI=1S/C25H25FN4O5S/c1-18(30(36(2,33)34)22-6-4-3-5-7-22)25(32)29-27-16-19-8-14-23(15-9-19)35-17-24(31)28-21-12-10-20(26)11-13-21/h3-16,18H,17H2,1-2H3,(H,28,31)(H,29,32)/b27-16-/t18-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide?
(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide has a molecular weight of 512.56 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 9498435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).