N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide

C21H28N2O6S — CID 28546620

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H28N2O6S/c1-6-29-17-8-10-18(11-9-17)30(25,26)23(3)14-21(24)22-15(2)16-7-12-19(27-4)20(13-16)28-5/h7-13,15H,6,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyYVILDFHPCZLQCG-HNNXBMFYSA-N
MW436.53 g/mol
LogP2.60
Rot. Bonds10

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide (PubChem CID 28546620) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
PubChem CID28546620
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H28N2O6S/c1-6-29-17-8-10-18(11-9-17)30(25,26)23(3)14-21(24)22-15(2)16-7-12-19(27-4)20(13-16)28-5/h7-13,15H,6,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyYVILDFHPCZLQCG-HNNXBMFYSA-N
XLogP2.60
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43871944
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 28633772
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28546036
2-[(4-ethoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28546628
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-methoxyphenyl)sulfonylamino]acetamide
CID 125044508
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 26034287
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]acetamide
CID 55706414
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 43872582
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 133186047
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 43873363
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 28549007

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide (CID 28546620) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide is CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is YVILDFHPCZLQCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-6-29-17-8-10-18(11-9-17)30(25,26)23(3)14-21(24)22-15(2)16-7-12-19(27-4)20(13-16)28-5/h7-13,15H,6,14H2,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 436.53 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 28546620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).