methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate

C21H26N2O5S — CID 132665628

IUPACmethyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCC(C(=O)Nc1ccc(C(=O)OC)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H26N2O5S/c1-6-19(20(24)22-17-9-7-16(8-10-17)21(25)28-4)23(29(5,26)27)18-12-14(2)11-15(3)13-18/h7-13,19H,6H2,1-5H3,(H,22,24)
InChIKeyFRGXIWVBJZYPAD-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.27
Rot. Bonds7

About methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate

methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 132665628) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID132665628
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCC(C(=O)Nc1ccc(C(=O)OC)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H26N2O5S/c1-6-19(20(24)22-17-9-7-16(8-10-17)21(25)28-4)23(29(5,26)27)18-12-14(2)11-15(3)13-18/h7-13,19H,6H2,1-5H3,(H,22,24)
InChIKeyFRGXIWVBJZYPAD-UHFFFAOYSA-N
XLogP3.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132668306
N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132661104
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 132668305
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979
N-(5-chloro-2-methoxyphenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132667648
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide
CID 132665009
methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate
CID 17034486
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534318
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide
CID 100571012
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132662287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate (CID 132665628) is methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate is CCC(C(=O)Nc1ccc(C(=O)OC)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is FRGXIWVBJZYPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-6-19(20(24)22-17-9-7-16(8-10-17)21(25)28-4)23(29(5,26)27)18-12-14(2)11-15(3)13-18/h7-13,19H,6H2,1-5H3,(H,22,24).
What are the key properties of methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate?
methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 132665628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).