methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate

C22H28N2O8S — CID 100600934

IUPACmethyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC
InChIInChI=1S/C22H28N2O8S/c1-24(2)33(27,28)15-8-9-18(29-3)14(11-15)7-10-21(25)23-17-13-20(31-5)19(30-4)12-16(17)22(26)32-6/h8-9,11-13H,7,10H2,1-6H3,(H,23,25)
InChIKeyPBMOKLPXBVVMPA-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.32
Rot. Bonds10

About methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate

methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate (PubChem CID 100600934) has the molecular formula C22H28N2O8S and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate
PubChem CID100600934
Molecular FormulaC22H28N2O8S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Namemethyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC
InChIInChI=1S/C22H28N2O8S/c1-24(2)33(27,28)15-8-9-18(29-3)14(11-15)7-10-21(25)23-17-13-20(31-5)19(30-4)12-16(17)22(26)32-6/h8-9,11-13H,7,10H2,1-6H3,(H,23,25)
InChIKeyPBMOKLPXBVVMPA-UHFFFAOYSA-N
XLogP2.32
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 100658824
3-(2,5-dimethoxyphenyl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 38016036
N-[4-(diethylsulfamoyl)phenyl]-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 100678955
N-[(3,4-dimethoxyphenyl)methyl]-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 100556358
3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-N-[3-(methoxymethyl)phenyl]propanamide
CID 100562291
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-thiophen-3-ylpropanamide
CID 17441202
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 100751352
3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754253
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505
2-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetic acid
CID 16770686
2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133235368
methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate
CID 92645730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate (CID 100600934) is methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC.
What is the InChIKey of methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate?
The InChIKey is PBMOKLPXBVVMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8S/c1-24(2)33(27,28)15-8-9-18(29-3)14(11-15)7-10-21(25)23-17-13-20(31-5)19(30-4)12-16(17)22(26)32-6/h8-9,11-13H,7,10H2,1-6H3,(H,23,25).
What are the key properties of methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate?
methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate has a molecular weight of 480.54 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 100600934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).