N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

C28H34N2O6S — CID 28547602

IUPACN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C28H34N2O6S/c1-20-17-24(12-14-25(20)34-3)37(32,33)30(16-15-22-9-7-6-8-10-22)19-28(31)29-21(2)23-11-13-26(35-4)27(18-23)36-5/h6-14,17-18,21H,15-16,19H2,1-5H3,(H,29,31)/t21-/m1/s1
InChIKeyJJOCRQIKLHNLGD-OAQYLSRUSA-N
MW526.66 g/mol
LogP4.13
Rot. Bonds12

About N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (PubChem CID 28547602) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
PubChem CID28547602
Molecular FormulaC28H34N2O6S
Molecular Weight526.66 g/mol
Exact Mass526.21
IUPAC NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1C
InChIInChI=1S/C28H34N2O6S/c1-20-17-24(12-14-25(20)34-3)37(32,33)30(16-15-22-9-7-6-8-10-22)19-28(31)29-21(2)23-11-13-26(35-4)27(18-23)36-5/h6-14,17-18,21H,15-16,19H2,1-5H3,(H,29,31)/t21-/m1/s1
InChIKeyJJOCRQIKLHNLGD-OAQYLSRUSA-N
XLogP4.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43872486
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94861154
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43872467
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 28546834
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43906254
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 43906255
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401389
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43871620
2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92645567
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28544127
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28543745
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401079

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (CID 28547602) is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1C.
What is the InChIKey of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The InChIKey is JJOCRQIKLHNLGD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34N2O6S/c1-20-17-24(12-14-25(20)34-3)37(32,33)30(16-15-22-9-7-6-8-10-22)19-28(31)29-21(2)23-11-13-26(35-4)27(18-23)36-5/h6-14,17-18,21H,15-16,19H2,1-5H3,(H,29,31)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide has a molecular weight of 526.66 g/mol, XLogP of 4.13, 12 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-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 28547602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).