4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide

C25H27ClN2O5S — CID 133235557

IUPAC4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H27ClN2O5S/c1-17(22-15-21(32-2)13-14-24(22)33-3)27-25(29)18-9-11-20(12-10-18)28(34(4,30)31)16-19-7-5-6-8-23(19)26/h5-15,17H,16H2,1-4H3,(H,27,29)
InChIKeyKXRQRDWZPKYBQM-UHFFFAOYSA-N
MW503.02 g/mol
LogP4.81
Rot. Bonds9

About 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide (PubChem CID 133235557) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
PubChem CID133235557
Molecular FormulaC25H27ClN2O5S
Molecular Weight503.02 g/mol
Exact Mass502.13
IUPAC Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C25H27ClN2O5S/c1-17(22-15-21(32-2)13-14-24(22)33-3)27-25(29)18-9-11-20(12-10-18)28(34(4,30)31)16-19-7-5-6-8-23(19)26/h5-15,17H,16H2,1-4H3,(H,27,29)
InChIKeyKXRQRDWZPKYBQM-UHFFFAOYSA-N
XLogP4.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133161124
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 100744996
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 133228983
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 1311662
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100564011
N-[(2R)-butan-2-yl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1312128
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 28577730
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 100571850
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 133210747
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 69492654
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217977
3-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methoxy-N-(1-phenylethyl)benzamide
CID 133230904

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide (CID 133235557) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide is COc1ccc(OC)c(C(C)NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is KXRQRDWZPKYBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c1-17(22-15-21(32-2)13-14-24(22)33-3)27-25(29)18-9-11-20(12-10-18)28(34(4,30)31)16-19-7-5-6-8-23(19)26/h5-15,17H,16H2,1-4H3,(H,27,29).
What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide?
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 503.02 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 133235557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).