2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide

C28H32N4O6S — CID 43882093

IUPAC2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
SMILESCCOc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H32N4O6S/c1-5-37-25-16-12-24(13-17-25)32(39(4,35)36)21(3)28(34)31-29-18-22-8-14-26(15-9-22)38-19-27(33)30-23-10-6-20(2)7-11-23/h6-18,21H,5,19H2,1-4H3,(H,30,33)(H,31,34)/b29-18+
InChIKeyNACKKOCPTIUCJI-RDRPBHBLSA-N
MW552.65 g/mol
LogP3.72
Rot. Bonds12

About 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide

2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide (PubChem CID 43882093) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
PubChem CID43882093
Molecular FormulaC28H32N4O6S
Molecular Weight552.65 g/mol
Exact Mass552.20
IUPAC Name2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
SMILESCCOc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H32N4O6S/c1-5-37-25-16-12-24(13-17-25)32(39(4,35)36)21(3)28(34)31-29-18-22-8-14-26(15-9-22)38-19-27(33)30-23-10-6-20(2)7-11-23/h6-18,21H,5,19H2,1-4H3,(H,30,33)(H,31,34)/b29-18+
InChIKeyNACKKOCPTIUCJI-RDRPBHBLSA-N
XLogP3.72
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 9498467
(2S)-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 9498435
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 137152048
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 7301117
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410677
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 5410676
(2S)-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126415352
2-(2-ethoxy-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191537

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide?
The IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide (CID 43882093) is 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide.
What is the SMILES notation for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide?
The canonical SMILES for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide is CCOc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide?
The InChIKey is NACKKOCPTIUCJI-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H32N4O6S/c1-5-37-25-16-12-24(13-17-25)32(39(4,35)36)21(3)28(34)31-29-18-22-8-14-26(15-9-22)38-19-27(33)30-23-10-6-20(2)7-11-23/h6-18,21H,5,19H2,1-4H3,(H,30,33)(H,31,34)/b29-18+.
What are the key properties of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide?
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide has a molecular weight of 552.65 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]propanamide is sourced from PubChem (CID 43882093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).