methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate

C16H16BrNO4S — CID 78830692

IUPACmethyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H16BrNO4S/c1-11-10-12(8-9-14(11)17)23(20,21)18(2)15-7-5-4-6-13(15)16(19)22-3/h4-10H,1-3H3
InChIKeySGRIEOVYRNZICM-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.37
Rot. Bonds4

About methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate

methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate (PubChem CID 78830692) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
PubChem CID78830692
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Namemethyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H16BrNO4S/c1-11-10-12(8-9-14(11)17)23(20,21)18(2)15-7-5-4-6-13(15)16(19)22-3/h4-10H,1-3H3
InChIKeySGRIEOVYRNZICM-UHFFFAOYSA-N
XLogP3.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595
methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate
CID 3849534
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 22633899
4-bromo-3-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
CID 103697417
methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate
CID 100535703
methyl 2-[methyl-(3-methylquinolin-8-yl)sulfonylamino]benzoate
CID 78845483
methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
CID 91135602
2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 951596
N,N-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 27055363
2-[benzenesulfonyl(methyl)amino]-N-(4-bromo-3-chlorophenyl)benzamide
CID 126272189
ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
CID 2696978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate?
The IUPAC name of methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate (CID 78830692) is methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate?
The canonical SMILES for methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate is COC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate?
The InChIKey is SGRIEOVYRNZICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-11-10-12(8-9-14(11)17)23(20,21)18(2)15-7-5-4-6-13(15)16(19)22-3/h4-10H,1-3H3.
What are the key properties of methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate?
methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate has a molecular weight of 398.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate is sourced from PubChem (CID 78830692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).