4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide

C25H26Cl2N2O5S — CID 133228983

IUPAC4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H26Cl2N2O5S/c1-16(23-14-22(33-2)9-10-24(23)34-3)28-25(30)18-7-5-17(6-8-18)15-29(35(4,31)32)21-12-19(26)11-20(27)13-21/h5-14,16H,15H2,1-4H3,(H,28,30)
InChIKeyXFYCZKIJMNIFSR-UHFFFAOYSA-N
MW537.47 g/mol
LogP5.47
Rot. Bonds9

About 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide

4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide (PubChem CID 133228983) has the molecular formula C25H26Cl2N2O5S and a molecular weight of 537.47 g/mol. Its IUPAC name is 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
PubChem CID133228983
Molecular FormulaC25H26Cl2N2O5S
Molecular Weight537.47 g/mol
Exact Mass536.09
IUPAC Name4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H26Cl2N2O5S/c1-16(23-14-22(33-2)9-10-24(23)34-3)28-25(30)18-7-5-17(6-8-18)15-29(35(4,31)32)21-12-19(26)11-20(27)13-21/h5-14,16H,15H2,1-4H3,(H,28,30)
InChIKeyXFYCZKIJMNIFSR-UHFFFAOYSA-N
XLogP5.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 100571850
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 100744996
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide
CID 133217462
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 133235557
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 30398853
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53280421
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92675362
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(methylsulfanylmethyl)benzamide
CID 9477750
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 133210747
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 133186484
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
CID 55408572
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide (CID 133228983) is 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide is COc1ccc(OC)c(C(C)NC(=O)c2ccc(CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is XFYCZKIJMNIFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O5S/c1-16(23-14-22(33-2)9-10-24(23)34-3)28-25(30)18-7-5-17(6-8-18)15-29(35(4,31)32)21-12-19(26)11-20(27)13-21/h5-14,16H,15H2,1-4H3,(H,28,30).
What are the key properties of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide?
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 537.47 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 133228983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).