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

C21H26N2O5S — CID 9180012

IUPACmethyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26N2O5S/c1-15-7-11-18(12-8-15)23(29(4,26)27)13-5-6-20(24)22-19-14-17(21(25)28-3)10-9-16(19)2/h7-12,14H,5-6,13H2,1-4H3,(H,22,24)
InChIKeyOXFBGEXKDMTGKT-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.27
Rot. Bonds8

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

methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 9180012) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID9180012
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26N2O5S/c1-15-7-11-18(12-8-15)23(29(4,26)27)13-5-6-20(24)22-19-14-17(21(25)28-3)10-9-16(19)2/h7-12,14H,5-6,13H2,1-4H3,(H,22,24)
InChIKeyOXFBGEXKDMTGKT-UHFFFAOYSA-N
XLogP3.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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

Analyze methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate with MolForge

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21173354
3-[4-(dimethylamino)-N-methylsulfonylanilino]-N-(2,5-dimethylphenyl)propanamide
CID 113145737
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
N-(2-fluorophenyl)-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 53285321
methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 1312734
methyl 3-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 2227268
methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847
ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 43909074
methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53286925
N-(4-ethylphenyl)-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 53285217

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (CID 9180012) is methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is OXFBGEXKDMTGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15-7-11-18(12-8-15)23(29(4,26)27)13-5-6-20(24)22-19-14-17(21(25)28-3)10-9-16(19)2/h7-12,14H,5-6,13H2,1-4H3,(H,22,24).
What are the key properties of methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 9180012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).