methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate

C20H24N2O6S — CID 53286925

IUPACmethyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O6S/c1-27-18-11-9-17(10-12-18)22(29(3,25)26)13-5-8-19(23)21-16-7-4-6-15(14-16)20(24)28-2/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H,21,23)
InChIKeyRLRHJMDGKKMGPH-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.67
Rot. Bonds9

About methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate

methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 53286925) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID53286925
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Namemethyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O6S/c1-27-18-11-9-17(10-12-18)22(29(3,25)26)13-5-8-19(23)21-16-7-4-6-15(14-16)20(24)28-2/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H,21,23)
InChIKeyRLRHJMDGKKMGPH-UHFFFAOYSA-N
XLogP2.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 53286923
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53288631
methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53287672
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
CID 113129180
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 1082278
methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
CID 113136192
N-[3-(4-tert-butylbenzoyl)phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 28580327
methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 9180012
methyl 3-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]benzoate
CID 30272715
4-(4-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)butanamide
CID 53285560
4-(4-methoxy-N-methylsulfonylanilino)-N-(3-methylbutan-2-yl)butanamide
CID 133250137

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate (CID 53286925) is methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is RLRHJMDGKKMGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-27-18-11-9-17(10-12-18)22(29(3,25)26)13-5-8-19(23)21-16-7-4-6-15(14-16)20(24)28-2/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 420.49 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 53286925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).