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

C20H24N2O5S — CID 53288631

IUPACmethyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-15-8-4-5-11-18(15)22(28(3,25)26)13-7-12-19(23)21-17-10-6-9-16(14-17)20(24)27-2/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,21,23)
InChIKeyBDPKPTIMCSMGRE-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.97
Rot. Bonds8

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

methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 53288631) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID53288631
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namemethyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-15-8-4-5-11-18(15)22(28(3,25)26)13-7-12-19(23)21-17-10-6-9-16(14-17)20(24)27-2/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,21,23)
InChIKeyBDPKPTIMCSMGRE-UHFFFAOYSA-N
XLogP2.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53287672
methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53286925
N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 53286543
N-(2-methoxyphenyl)-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 53288629
4-(2-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288521
methyl 3-[3-[methylsulfonyl(propan-2-yl)amino]propanoylamino]benzoate
CID 113136192
3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylphenyl)butanamide
CID 53281001
N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 100771740
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate
CID 100743483
methyl 3-[[2-[methylsulfonyl(propyl)amino]acetyl]amino]benzoate
CID 113147599

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (CID 53288631) is methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is BDPKPTIMCSMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-15-8-4-5-11-18(15)22(28(3,25)26)13-7-12-19(23)21-17-10-6-9-16(14-17)20(24)27-2/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 53288631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).