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

C17H17BrN2O5S — CID 26961474

IUPAC(4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cc(C(=O)OCc2ccc(C(N)=O)cc2)ccc1Br
InChIInChI=1S/C17H17BrN2O5S/c1-20(2)26(23,24)15-9-13(7-8-14(15)18)17(22)25-10-11-3-5-12(6-4-11)16(19)21/h3-9H,10H2,1-2H3,(H2,19,21)
InChIKeyUQWBZYDWKVBHHM-UHFFFAOYSA-N
MW441.30 g/mol
LogP2.16
Rot. Bonds6

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

(4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate (PubChem CID 26961474) has the molecular formula C17H17BrN2O5S and a molecular weight of 441.30 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
PubChem CID26961474
Molecular FormulaC17H17BrN2O5S
Molecular Weight441.30 g/mol
Exact Mass440.00
IUPAC Name(4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cc(C(=O)OCc2ccc(C(N)=O)cc2)ccc1Br
InChIInChI=1S/C17H17BrN2O5S/c1-20(2)26(23,24)15-9-13(7-8-14(15)18)17(22)25-10-11-3-5-12(6-4-11)16(19)21/h3-9H,10H2,1-2H3,(H2,19,21)
InChIKeyUQWBZYDWKVBHHM-UHFFFAOYSA-N
XLogP2.16
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 32974340
(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 40613741
2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975289
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
(4-tert-butylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973287
[2-oxo-2-(propan-2-ylamino)ethyl] 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975269
4-bromo-3-(dimethylsulfamoyl)-N-phenylmethoxybenzamide
CID 9227498
phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 8765375
4-bromo-3-(dimethylsulfamoyl)-N,N-dimethylbenzamide
CID 43011499
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
4-bromo-3-(dimethylsulfamoyl)-N-[3-(4-hydroxyphenyl)propyl]benzamide
CID 86974402
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate (CID 26961474) is (4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cc(C(=O)OCc2ccc(C(N)=O)cc2)ccc1Br.
What is the InChIKey of (4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The InChIKey is UQWBZYDWKVBHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5S/c1-20(2)26(23,24)15-9-13(7-8-14(15)18)17(22)25-10-11-3-5-12(6-4-11)16(19)21/h3-9H,10H2,1-2H3,(H2,19,21).
What are the key properties of (4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
(4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate has a molecular weight of 441.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 26961474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).