2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

C20H25ClN2O5S — CID 28547319

IUPAC2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H25ClN2O5S/c1-14(16-7-10-18(27-2)19(11-16)28-3)22-20(24)13-23(29(4,25)26)12-15-5-8-17(21)9-6-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyYDWSATXLJCLQPT-CQSZACIVSA-N
MW440.95 g/mol
LogP3.00
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 28547319) has the molecular formula C20H25ClN2O5S and a molecular weight of 440.95 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID28547319
Molecular FormulaC20H25ClN2O5S
Molecular Weight440.95 g/mol
Exact Mass440.12
IUPAC Name2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H25ClN2O5S/c1-14(16-7-10-18(27-2)19(11-16)28-3)22-20(24)13-23(29(4,25)26)12-15-5-8-17(21)9-6-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyYDWSATXLJCLQPT-CQSZACIVSA-N
XLogP3.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide
CID 43872621
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28544716
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43872175
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28547324
2-[benzyl-(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94861549
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2231151
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 30398853
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30387865
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 28546764
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43872365
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 28546834

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 28547319) is 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is YDWSATXLJCLQPT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25ClN2O5S/c1-14(16-7-10-18(27-2)19(11-16)28-3)22-20(24)13-23(29(4,25)26)12-15-5-8-17(21)9-6-15/h5-11,14H,12-13H2,1-4H3,(H,22,24)/t14-/m1/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 440.95 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 28547319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).