N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide

C21H28N2O6S — CID 4023832

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)cc1OC
InChIInChI=1S/C21H28N2O6S/c1-15-6-8-18(28-4)20(12-15)30(25,26)23(2)14-21(24)22-11-10-16-7-9-17(27-3)19(13-16)29-5/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
InChIKeyQAOOHFQVCFKWDH-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.00
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide (PubChem CID 4023832) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
PubChem CID4023832
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)cc1OC
InChIInChI=1S/C21H28N2O6S/c1-15-6-8-18(28-4)20(12-15)30(25,26)23(2)14-21(24)22-11-10-16-7-9-17(27-3)19(13-16)29-5/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
InChIKeyQAOOHFQVCFKWDH-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 45375557
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 3271656
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1294275
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 24536757
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,5-dimethylanilino)-N-(2-phenylethyl)acetamide
CID 126394486
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetate
CID 7473070
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[methyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]acetamide
CID 20889157
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2289360
N-[3-(3,4-dimethoxyphenyl)propyl]-N,2,5-trimethylbenzenesulfonamide
CID 17393824
N-[(3,4-dimethoxyphenyl)methyl]-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 28547274
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2230318
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3683181

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide (CID 4023832) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide is COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is QAOOHFQVCFKWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-15-6-8-18(28-4)20(12-15)30(25,26)23(2)14-21(24)22-11-10-16-7-9-17(27-3)19(13-16)29-5/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 436.53 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 4023832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).