methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate

C20H24N2O7S — CID 132670718

IUPACmethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N2O7S/c1-13(19(23)21-15-8-6-14(7-9-15)20(24)29-4)22(30(5,25)26)16-10-11-17(27-2)18(12-16)28-3/h6-13H,1-5H3,(H,21,23)
InChIKeyIKRCFQVOTNSROP-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.28
Rot. Bonds8

About methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate

methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate (PubChem CID 132670718) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate
PubChem CID132670718
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Namemethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N2O7S/c1-13(19(23)21-15-8-6-14(7-9-15)20(24)29-4)22(30(5,25)26)16-10-11-17(27-2)18(12-16)28-3/h6-13H,1-5H3,(H,21,23)
InChIKeyIKRCFQVOTNSROP-UHFFFAOYSA-N
XLogP2.28
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133166604
N-(3,4-dichlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 132674088
N-(3,5-dichlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 132674090
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 132674080
(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1003077
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 125075043
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(3,5-dichlorophenyl)propanamide
CID 41468656
(2S)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315154
(2R)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315152
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234263
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2978487
(2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 998779

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate (CID 132670718) is methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate?
The InChIKey is IKRCFQVOTNSROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-13(19(23)21-15-8-6-14(7-9-15)20(24)29-4)22(30(5,25)26)16-10-11-17(27-2)18(12-16)28-3/h6-13H,1-5H3,(H,21,23).
What are the key properties of methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate?
methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate has a molecular weight of 436.49 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate is sourced from PubChem (CID 132670718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).