(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate

C17H18BrNO4S — CID 40613741

IUPAC(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCc1cccc(COC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C17H18BrNO4S/c1-12-5-4-6-13(9-12)11-23-17(20)14-7-8-15(18)16(10-14)24(21,22)19(2)3/h4-10H,11H2,1-3H3
InChIKeyQEADXMNVGYMCHB-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.36
Rot. Bonds5

About (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate

(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate (PubChem CID 40613741) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
PubChem CID40613741
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCc1cccc(COC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C17H18BrNO4S/c1-12-5-4-6-13(9-12)11-23-17(20)14-7-8-15(18)16(10-14)24(21,22)19(2)3/h4-10H,11H2,1-3H3
InChIKeyQEADXMNVGYMCHB-UHFFFAOYSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 26961474
2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975289
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 32974340
(3-methoxyphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 55331142
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
4-bromo-3-(dimethylsulfamoyl)-N-phenylmethoxybenzamide
CID 9227498
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285
phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 8765375
[2-oxo-2-(propan-2-ylamino)ethyl] 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975269
(3-methylphenyl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18205883
(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42980000
[2-(3-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973554

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate (CID 40613741) is (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate is Cc1cccc(COC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The InChIKey is QEADXMNVGYMCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-12-5-4-6-13(9-12)11-23-17(20)14-7-8-15(18)16(10-14)24(21,22)19(2)3/h4-10H,11H2,1-3H3.
What are the key properties of (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate has a molecular weight of 412.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 40613741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).