N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide

C26H30N2O6S — CID 2390823

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
SMILESCOc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H30N2O6S/c1-19-5-12-23(13-6-19)35(30,31)28(2)21-8-10-22(11-9-21)34-18-26(29)27-16-15-20-7-14-24(32-3)25(17-20)33-4/h5-14,17H,15-16,18H2,1-4H3,(H,27,29)
InChIKeyPLGJZQJPDRYOAJ-UHFFFAOYSA-N
MW498.60 g/mol
LogP3.58
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide (PubChem CID 2390823) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
PubChem CID2390823
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
SMILESCOc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H30N2O6S/c1-19-5-12-23(13-6-19)35(30,31)28(2)21-8-10-22(11-9-21)34-18-26(29)27-16-15-20-7-14-24(32-3)25(17-20)33-4/h5-14,17H,15-16,18H2,1-4H3,(H,27,29)
InChIKeyPLGJZQJPDRYOAJ-UHFFFAOYSA-N
XLogP3.58
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-[(3,4-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[isobutyl(p-tolylsulfonyl)amino]hexyl]acetamide
CID 513422
[2-Methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-acetamidobenzenesulfonate
CID 1796843
N-[4-[methyl-[4-[2-(3-methylphenoxy)ethoxy]phenyl]sulfamoyl]phenyl]acetamide
CID 2535092
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 5128939
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6216103
2-[(3,4-Dimethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-(2-ethoxy-phenyl)-acetamide
CID 1120614
2-(3-methylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1144627
N-{4-[4-(4-Ethoxy-3-methoxy-benzyl)-piperazine-1-sulfonyl]-phenyl}-acetamide
CID 653380
2-(4-ethylphenoxy)-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide
CID 1014119
2-[(3,4-Dimethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-(2-methyl-benzyl)-acetamide
CID 1129550
2-[4-(cyclohexylsulfamoyl)phenoxy]-N-(3,4-dimethoxyphenyl)acetamide
CID 1317274
2-(2-methoxyphenoxy)-N-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonyl]acetamide
CID 1341717

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide (CID 2390823) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide is COc1ccc(CCNC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide?
The InChIKey is PLGJZQJPDRYOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-19-5-12-23(13-6-19)35(30,31)28(2)21-8-10-22(11-9-21)34-18-26(29)27-16-15-20-7-14-24(32-3)25(17-20)33-4/h5-14,17H,15-16,18H2,1-4H3,(H,27,29).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide has a molecular weight of 498.60 g/mol, XLogP of 3.58, 11 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-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide is sourced from PubChem (CID 2390823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).