4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide

C23H21ClF3N3O4S — CID 56836855

IUPAC4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(-c3ccc(F)cc3Cl)c(CNCC(F)F)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C23H21ClF3N3O4S/c1-34-20-10-16(4-7-21(20)35(28,32)33)30-23(31)13-2-5-17(14(8-13)11-29-12-22(26)27)18-6-3-15(25)9-19(18)24/h2-10,22,29H,11-12H2,1H3,(H,30,31)(H2,28,32,33)
InChIKeyZILMQUZZSQBITD-UHFFFAOYSA-N
MW527.95 g/mol
LogP4.41
Rot. Bonds9

About 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide

4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide (PubChem CID 56836855) has the molecular formula C23H21ClF3N3O4S and a molecular weight of 527.95 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide
PubChem CID56836855
Molecular FormulaC23H21ClF3N3O4S
Molecular Weight527.95 g/mol
Exact Mass527.09
IUPAC Name4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(-c3ccc(F)cc3Cl)c(CNCC(F)F)c2)ccc1S(N)(=O)=O
InChIInChI=1S/C23H21ClF3N3O4S/c1-34-20-10-16(4-7-21(20)35(28,32)33)30-23(31)13-2-5-17(14(8-13)11-29-12-22(26)27)18-6-3-15(25)9-19(18)24/h2-10,22,29H,11-12H2,1H3,(H,30,31)(H2,28,32,33)
InChIKeyZILMQUZZSQBITD-UHFFFAOYSA-N
XLogP4.41
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.95
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,2-difluoroethylamino)methyl]-4-(4-methoxy-2-methylphenyl)-N-(3-methoxy-4-sulfamoylphenyl)benzamide
CID 56835988
4-chloro-N-(3,4-dimethoxyphenyl)-3-sulfamoylbenzamide
CID 26695102
N-(3-methoxy-4-sulfamoylphenyl)-2,2-dimethylbutanamide
CID 62677873
N-(3,4-dichlorophenyl)-4-methoxy-3-sulfamoylbenzamide
CID 36859467
3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide
CID 56836778
CID 88555141
CID 88555141
[2-[2-[2-[cyclopropyl(methyl)amino]ethyl]-4-[(3-methoxy-4-sulfamoylbenzoyl)amino]phenyl]phenyl]methyl hypofluorite
CID 130466094
3,5-dichloro-N-(4-methoxy-3-sulfamoylphenyl)benzamide
CID 26929610
(3-methoxy-4-sulfamoylphenyl)thiourea
CID 169359137
4-amino-3-chloro-N-(4-fluoro-3-methoxyphenyl)benzamide
CID 114836867
N-(4-fluorophenyl)-4-methyl-3-sulfamoylbenzamide
CID 9070427
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide (CID 56836855) is 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide is COc1cc(NC(=O)c2ccc(-c3ccc(F)cc3Cl)c(CNCC(F)F)c2)ccc1S(N)(=O)=O.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide?
The InChIKey is ZILMQUZZSQBITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O4S/c1-34-20-10-16(4-7-21(20)35(28,32)33)30-23(31)13-2-5-17(14(8-13)11-29-12-22(26)27)18-6-3-15(25)9-19(18)24/h2-10,22,29H,11-12H2,1H3,(H,30,31)(H2,28,32,33).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide?
4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide has a molecular weight of 527.95 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-3-[(2,2-difluoroethylamino)methyl]-N-(3-methoxy-4-sulfamoylphenyl)benzamide is sourced from PubChem (CID 56836855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).