5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide

C25H25ClFN3O4S — CID 54067863

IUPAC5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(F)cc2)c(S(=O)(=O)N=CN(C)C)c1
InChIInChI=1S/C25H25ClFN3O4S/c1-30(2)16-29-35(32,33)24-14-17(4-10-21(24)18-5-8-20(27)9-6-18)12-13-28-25(31)22-15-19(26)7-11-23(22)34-3/h4-11,14-16H,12-13H2,1-3H3,(H,28,31)
InChIKeyMEHVUBPSNULSBF-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.41
Rot. Bonds9

About 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide

5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide (PubChem CID 54067863) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide
PubChem CID54067863
Molecular FormulaC25H25ClFN3O4S
Molecular Weight518.01 g/mol
Exact Mass517.12
IUPAC Name5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(F)cc2)c(S(=O)(=O)N=CN(C)C)c1
InChIInChI=1S/C25H25ClFN3O4S/c1-30(2)16-29-35(32,33)24-14-17(4-10-21(24)18-5-8-20(27)9-6-18)12-13-28-25(31)22-15-19(26)7-11-23(22)34-3/h4-11,14-16H,12-13H2,1-3H3,(H,28,31)
InChIKeyMEHVUBPSNULSBF-UHFFFAOYSA-N
XLogP4.41
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
5-chloro-2-methoxy-N-[2-[4-methoxy-3-[methyl(methylcarbamothioyl)sulfamoyl]phenyl]ethyl]benzamide
CID 20721296
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31069458
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
2-[4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-methoxyphenyl]phenoxy]-2-methylpropanoic acid
CID 58148748
2-[4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]phenyl]acetic acid
CID 25269110
5-chloro-N-[2-(4-ethynyl-3-sulfamoylphenyl)ethyl]-2-methoxybenzamide
CID 10500755
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
2-[2,3-dichloro-4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 25270136
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
sodium;5-chloro-2-methoxy-N-[2-[4-methoxy-3-(methylcarbamothioylsulfamoyl)phenyl]ethyl]benzamide;hydride
CID 173125954

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide (CID 54067863) is 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(F)cc2)c(S(=O)(=O)N=CN(C)C)c1.
What is the InChIKey of 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide?
The InChIKey is MEHVUBPSNULSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-30(2)16-29-35(32,33)24-14-17(4-10-21(24)18-5-8-20(27)9-6-18)12-13-28-25(31)22-15-19(26)7-11-23(22)34-3/h4-11,14-16H,12-13H2,1-3H3,(H,28,31).
What are the key properties of 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide?
5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide has a molecular weight of 518.01 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[3-(dimethylaminomethylideneamino)sulfonyl-4-(4-fluorophenyl)phenyl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 54067863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).