methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate

C17H19NO4S — CID 78830595

IUPACmethyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C17H19NO4S/c1-12-9-10-13(2)16(11-12)23(20,21)18(3)15-8-6-5-7-14(15)17(19)22-4/h5-11H,1-4H3
InChIKeyCONZFHUXKJAMBK-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.92
Rot. Bonds4

About methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate

methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate (PubChem CID 78830595) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
PubChem CID78830595
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)S(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C17H19NO4S/c1-12-9-10-13(2)16(11-12)23(20,21)18(3)15-8-6-5-7-14(15)17(19)22-4/h5-11H,1-4H3
InChIKeyCONZFHUXKJAMBK-UHFFFAOYSA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[methyl-(3-methylquinolin-8-yl)sulfonylamino]benzoate
CID 78845483
methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
CID 78830692
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]benzoate
CID 63469902
methyl 2-[methyl-(4-methylbenzoyl)amino]benzoate
CID 20787954
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
N-(2,5-dimethylphenyl)-2-[methyl(methylsulfonyl)amino]benzamide
CID 18144899
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 2-[cyclohexylsulfonyl(methyl)amino]benzoate
CID 61060789
methyl 2-[3-methoxypropylsulfonyl(methyl)amino]benzoate
CID 63288047
5-[(2-methoxyphenyl)-methylsulfamoyl]-2,4-dimethylbenzoic acid
CID 56797651
methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate
CID 3849534
5-amino-N,2-dimethyl-N-(2-methylphenyl)benzenesulfonamide
CID 62001461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate?
The IUPAC name of methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate (CID 78830595) is methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate?
The canonical SMILES for methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate is COC(=O)c1ccccc1N(C)S(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate?
The InChIKey is CONZFHUXKJAMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-9-10-13(2)16(11-12)23(20,21)18(3)15-8-6-5-7-14(15)17(19)22-4/h5-11H,1-4H3.
What are the key properties of methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate?
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate has a molecular weight of 333.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate is sourced from PubChem (CID 78830595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).