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

C25H26Cl2N2O3S — CID 28635270

IUPAC4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C25H26Cl2N2O3S/c1-16-8-13-21(17(2)14-16)18(3)28-25(30)20-11-9-19(10-12-20)15-29(33(4,31)32)23-7-5-6-22(26)24(23)27/h5-14,18H,15H2,1-4H3,(H,28,30)/t18-/m1/s1
InChIKeyXVHBWBIKYQTJKB-GOSISDBHSA-N
MW505.47 g/mol
LogP6.07
Rot. Bonds7

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

4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide (PubChem CID 28635270) has the molecular formula C25H26Cl2N2O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
PubChem CID28635270
Molecular FormulaC25H26Cl2N2O3S
Molecular Weight505.47 g/mol
Exact Mass504.10
IUPAC Name4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C25H26Cl2N2O3S/c1-16-8-13-21(17(2)14-16)18(3)28-25(30)20-11-9-19(10-12-20)15-29(33(4,31)32)23-7-5-6-22(26)24(23)27/h5-14,18H,15H2,1-4H3,(H,28,30)/t18-/m1/s1
InChIKeyXVHBWBIKYQTJKB-GOSISDBHSA-N
XLogP6.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287290
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
CID 133188872
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 125077384
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133210617
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 94018481
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 43906009
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100571603
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 53280500
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 133186484
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217977
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53287557

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide (CID 28635270) is 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide is Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)c(C)c1.
What is the InChIKey of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The InChIKey is XVHBWBIKYQTJKB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S/c1-16-8-13-21(17(2)14-16)18(3)28-25(30)20-11-9-19(10-12-20)15-29(33(4,31)32)23-7-5-6-22(26)24(23)27/h5-14,18H,15H2,1-4H3,(H,28,30)/t18-/m1/s1.
What are the key properties of 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide has a molecular weight of 505.47 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 28635270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).