4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide

C25H27ClN2O5S — CID 30398853

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C25H27ClN2O5S/c1-17(20-9-14-23(32-2)24(15-20)33-3)27-25(29)19-7-12-22(13-8-19)28(34(4,30)31)16-18-5-10-21(26)11-6-18/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m1/s1
InChIKeyUONXUESUGYILRS-QGZVFWFLSA-N
MW503.02 g/mol
LogP4.81
Rot. Bonds9

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 30398853) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID30398853
Molecular FormulaC25H27ClN2O5S
Molecular Weight503.02 g/mol
Exact Mass502.13
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C25H27ClN2O5S/c1-17(20-9-14-23(32-2)24(15-20)33-3)27-25(29)19-7-12-22(13-8-19)28(34(4,30)31)16-18-5-10-21(26)11-6-18/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m1/s1
InChIKeyUONXUESUGYILRS-QGZVFWFLSA-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-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100544112
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 30391343
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 28577730
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
CID 133188718
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94864600
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28547319
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
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 100571850
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 133228983
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 100744996
4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55595814

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 30398853) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is UONXUESUGYILRS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c1-17(20-9-14-23(32-2)24(15-20)33-3)27-25(29)19-7-12-22(13-8-19)28(34(4,30)31)16-18-5-10-21(26)11-6-18/h5-15,17H,16H2,1-4H3,(H,27,29)/t17-/m1/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-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-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 30398853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).