N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide

C20H25FN2O6S — CID 28549007

IUPACN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc1OC
InChIInChI=1S/C20H25FN2O6S/c1-13(14-6-8-16(27-3)18(10-14)29-5)22-20(24)12-23(2)30(25,26)19-11-15(21)7-9-17(19)28-4/h6-11,13H,12H2,1-5H3,(H,22,24)/t13-/m1/s1
InChIKeyWCQKZPNIYDSFAG-CYBMUJFWSA-N
MW440.49 g/mol
LogP2.35
Rot. Bonds9

About N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide (PubChem CID 28549007) has the molecular formula C20H25FN2O6S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
PubChem CID28549007
Molecular FormulaC20H25FN2O6S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc1OC
InChIInChI=1S/C20H25FN2O6S/c1-13(14-6-8-16(27-3)18(10-14)29-5)22-20(24)12-23(2)30(25,26)19-11-15(21)7-9-17(19)28-4/h6-11,13H,12H2,1-5H3,(H,22,24)/t13-/m1/s1
InChIKeyWCQKZPNIYDSFAG-CYBMUJFWSA-N
XLogP2.35
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30168616
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28549003
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906609
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 92517160
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871944
2-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28547003
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 28547921
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43891537
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 93487781
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546620
N-[1-(4-bromophenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 43891536
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43872670

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide (CID 28549007) is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide is COc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2cc(F)ccc2OC)cc1OC.
What is the InChIKey of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is WCQKZPNIYDSFAG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25FN2O6S/c1-13(14-6-8-16(27-3)18(10-14)29-5)22-20(24)12-23(2)30(25,26)19-11-15(21)7-9-17(19)28-4/h6-11,13H,12H2,1-5H3,(H,22,24)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide?
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 440.49 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 28549007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).