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

C20H25FN2O5S — CID 43872621

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H25FN2O5S/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)
InChIKeyVHXDREYLXWSMGP-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.48
Rot. Bonds9

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

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide (PubChem CID 43872621) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide
PubChem CID43872621
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide
SMILESCOc1ccc(C(C)NC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C20H25FN2O5S/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)
InChIKeyVHXDREYLXWSMGP-UHFFFAOYSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28547319
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
N-[1-(4-bromophenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide
CID 43872619
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 28547921
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906283
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 28549007
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28544716
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 43904621
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43872175
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43916316
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 92671858
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide (CID 43872621) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide is COc1ccc(C(C)NC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide?
The InChIKey is VHXDREYLXWSMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O5S/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).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide has a molecular weight of 424.49 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide is sourced from PubChem (CID 43872621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).