2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C25H25ClN4O5S — CID 126191518

IUPAC2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H25ClN4O5S/c1-18-7-11-20(12-8-18)28-25(32)17-35-21-13-9-19(10-14-21)15-27-29-24(31)16-30(36(2,33)34)23-6-4-3-5-22(23)26/h3-15H,16-17H2,1-2H3,(H,28,32)(H,29,31)/b27-15-
InChIKeyKQDUGKDSYHTHNE-DICXZTSXSA-N
MW529.02 g/mol
LogP3.58
Rot. Bonds10

About 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 126191518) has the molecular formula C25H25ClN4O5S and a molecular weight of 529.02 g/mol. Its IUPAC name is 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
PubChem CID126191518
Molecular FormulaC25H25ClN4O5S
Molecular Weight529.02 g/mol
Exact Mass528.12
IUPAC Name2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H25ClN4O5S/c1-18-7-11-20(12-8-18)28-25(32)17-35-21-13-9-19(10-14-21)15-27-29-24(31)16-30(36(2,33)34)23-6-4-3-5-22(23)26/h3-15H,16-17H2,1-2H3,(H,28,32)(H,29,31)/b27-15-
InChIKeyKQDUGKDSYHTHNE-DICXZTSXSA-N
XLogP3.58
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 53.58
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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Related Compounds

2-(2-ethoxy-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191537
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92660771
2-(2-chloro-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 51343169
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 92684863
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880767
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 92684892
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 126189881
methyl 2-[3-[(Z)-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838374
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126034996
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126035352
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124535353
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124596762

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 126191518) is 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is Cc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is KQDUGKDSYHTHNE-DICXZTSXSA-N. The full InChI is InChI=1S/C25H25ClN4O5S/c1-18-7-11-20(12-8-18)28-25(32)17-35-21-13-9-19(10-14-21)15-27-29-24(31)16-30(36(2,33)34)23-6-4-3-5-22(23)26/h3-15H,16-17H2,1-2H3,(H,28,32)(H,29,31)/b27-15-.
What are the key properties of 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 529.02 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-N-methylsulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126191518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).