2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate

C17H17BrNO4S2- — CID 5252610

IUPAC2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(Br)cc2)c(C(=O)[O-])c1
InChIInChI=1S/C17H18BrNO4S2/c1-3-19(4-2)25(22,23)14-9-10-16(15(11-14)17(20)21)24-13-7-5-12(18)6-8-13/h5-11H,3-4H2,1-2H3,(H,20,21)/p-1
InChIKeyOMBKAJVJUZOTKL-UHFFFAOYSA-M
MW443.36 g/mol
LogP2.99
Rot. Bonds7

About 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate

2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate (PubChem CID 5252610) has the molecular formula C17H17BrNO4S2- and a molecular weight of 443.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate
PubChem CID5252610
Molecular FormulaC17H17BrNO4S2-
Molecular Weight443.36 g/mol
Exact Mass441.98
IUPAC Name2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2ccc(Br)cc2)c(C(=O)[O-])c1
InChIInChI=1S/C17H18BrNO4S2/c1-3-19(4-2)25(22,23)14-9-10-16(15(11-14)17(20)21)24-13-7-5-12(18)6-8-13/h5-11H,3-4H2,1-2H3,(H,20,21)/p-1
InChIKeyOMBKAJVJUZOTKL-UHFFFAOYSA-M
XLogP2.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-(diethylsulfamoyl)benzoate
CID 3668554
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
2-[(4-bromophenyl)sulfonyl-(carboxylatomethyl)amino]acetate
CID 2321785
2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(diethylsulfamoyl)phenyl]acetamide
CID 4549177
3,5-dibromo-N-[2-(4-chlorophenyl)sulfanyl-5-(diethylsulfamoyl)phenyl]-4-ethylbenzamide
CID 166347811
4-bromo-N-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 60765605
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-ethylamino]acetamide
CID 28547717
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
4-bromo-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995932
N-[(1S)-1-(4-bromophenyl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 28557418

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate (CID 5252610) is 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Sc2ccc(Br)cc2)c(C(=O)[O-])c1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate?
The InChIKey is OMBKAJVJUZOTKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18BrNO4S2/c1-3-19(4-2)25(22,23)14-9-10-16(15(11-14)17(20)21)24-13-7-5-12(18)6-8-13/h5-11H,3-4H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate?
2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate has a molecular weight of 443.36 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 5252610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).