2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C24H21Cl2FN4O5S — CID 6873315

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H21Cl2FN4O5S/c1-37(34,35)31(19-8-11-21(25)22(26)12-19)14-23(32)30-28-13-16-2-9-20(10-3-16)36-15-24(33)29-18-6-4-17(27)5-7-18/h2-13H,14-15H2,1H3,(H,29,33)(H,30,32)/b28-13+
InChIKeyCBJPRQSDSZNDPH-XODNFHPESA-N
MW567.43 g/mol
LogP4.07
Rot. Bonds10

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 6873315) has the molecular formula C24H21Cl2FN4O5S and a molecular weight of 567.43 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
PubChem CID6873315
Molecular FormulaC24H21Cl2FN4O5S
Molecular Weight567.43 g/mol
Exact Mass566.06
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H21Cl2FN4O5S/c1-37(34,35)31(19-8-11-21(25)22(26)12-19)14-23(32)30-28-13-16-2-9-20(10-3-16)36-15-24(33)29-18-6-4-17(27)5-7-18/h2-13H,14-15H2,1H3,(H,29,33)(H,30,32)/b28-13+
InChIKeyCBJPRQSDSZNDPH-XODNFHPESA-N
XLogP4.07
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.43
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 6873315) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is CBJPRQSDSZNDPH-XODNFHPESA-N. The full InChI is InChI=1S/C24H21Cl2FN4O5S/c1-37(34,35)31(19-8-11-21(25)22(26)12-19)14-23(32)30-28-13-16-2-9-20(10-3-16)36-15-24(33)29-18-6-4-17(27)5-7-18/h2-13H,14-15H2,1H3,(H,29,33)(H,30,32)/b28-13+.
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 567.43 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6873315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).