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

C24H24Cl2N2O4S — CID 100571850

IUPAC4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1[C@@H](C)NC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H24Cl2N2O4S/c1-16(22-6-4-5-7-23(22)32-2)27-24(29)18-10-8-17(9-11-18)15-28(33(3,30)31)21-13-19(25)12-20(26)14-21/h4-14,16H,15H2,1-3H3,(H,27,29)/t16-/m1/s1
InChIKeyXSXXAMANILEOGJ-MRXNPFEDSA-N
MW507.44 g/mol
LogP5.46
Rot. Bonds8

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

4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide (PubChem CID 100571850) has the molecular formula C24H24Cl2N2O4S and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
PubChem CID100571850
Molecular FormulaC24H24Cl2N2O4S
Molecular Weight507.44 g/mol
Exact Mass506.08
IUPAC Name4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1[C@@H](C)NC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H24Cl2N2O4S/c1-16(22-6-4-5-7-23(22)32-2)27-24(29)18-10-8-17(9-11-18)15-28(33(3,30)31)21-13-19(25)12-20(26)14-21/h4-14,16H,15H2,1-3H3,(H,27,29)/t16-/m1/s1
InChIKeyXSXXAMANILEOGJ-MRXNPFEDSA-N
XLogP5.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 133228983
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide
CID 133217462
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133161124
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 30398853
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 100744996
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 133186484
4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 81389735
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 133235557
2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 32758659
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28547324
N-[(4-chlorophenyl)methyl]-4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 53287248

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide (CID 100571850) is 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide is COc1ccccc1[C@@H](C)NC(=O)c1ccc(CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide?
The InChIKey is XSXXAMANILEOGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4S/c1-16(22-6-4-5-7-23(22)32-2)27-24(29)18-10-8-17(9-11-18)15-28(33(3,30)31)21-13-19(25)12-20(26)14-21/h4-14,16H,15H2,1-3H3,(H,27,29)/t16-/m1/s1.
What are the key properties of 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide?
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide has a molecular weight of 507.44 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 100571850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).