methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate

C19H23N3O5S — CID 92664160

IUPACmethyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C19H23N3O5S/c1-13-6-7-15(19(24)27-5)12-17(13)20-18(23)14-8-10-16(11-9-14)22(4)28(25,26)21(2)3/h6-12H,1-5H3,(H,20,23)
InChIKeyYYKONJPGVZLXKP-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.28
Rot. Bonds6

About methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate

methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate (PubChem CID 92664160) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate
PubChem CID92664160
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namemethyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C19H23N3O5S/c1-13-6-7-15(19(24)27-5)12-17(13)20-18(23)14-8-10-16(11-9-14)22(4)28(25,26)21(2)3/h6-12H,1-5H3,(H,20,23)
InChIKeyYYKONJPGVZLXKP-UHFFFAOYSA-N
XLogP2.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]benzoate
CID 92664116
methyl 3-[(4-carbamoylbenzoyl)amino]-4-methylbenzoate
CID 30846823
methyl 4-methyl-3-(pyridine-4-carbonylamino)benzoate
CID 737265
methyl 4-methyl-3-[[4-(methylsulfonylmethyl)benzoyl]amino]benzoate
CID 4822407
methyl 3-[[4-(diethylsulfamoyl)benzoyl]amino]-4-methylbenzoate
CID 2673338
methyl 3-[(4-acetyloxybenzoyl)amino]-4-methylbenzoate
CID 9349702
methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
CID 8919868
methyl 3-[(3,5-dimethoxybenzoyl)amino]-4-methylbenzoate
CID 967197
methyl 3-[(3-methoxy-4-methylbenzoyl)amino]-4-methylbenzoate
CID 16604939
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-methyl-3-[(2,4,6-trimethylbenzoyl)amino]benzoate
CID 9439805
3-[[4-(dimethylamino)benzoyl]amino]-4-methylbenzoic acid
CID 24695586

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate (CID 92664160) is methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate?
The InChIKey is YYKONJPGVZLXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-13-6-7-15(19(24)27-5)12-17(13)20-18(23)14-8-10-16(11-9-14)22(4)28(25,26)21(2)3/h6-12H,1-5H3,(H,20,23).
What are the key properties of methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate?
methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate has a molecular weight of 405.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[dimethylsulfamoyl(methyl)amino]benzoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 92664160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).