methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate

C21H27BrN2O5S — CID 55922068

IUPACmethyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate
SMILESCCN(CC)CCOc1ccc(CNS(=O)(=O)c2ccc(Br)c(C(=O)OC)c2)cc1
InChIInChI=1S/C21H27BrN2O5S/c1-4-24(5-2)12-13-29-17-8-6-16(7-9-17)15-23-30(26,27)18-10-11-20(22)19(14-18)21(25)28-3/h6-11,14,23H,4-5,12-13,15H2,1-3H3
InChIKeyGVOTZINWTIZLBZ-UHFFFAOYSA-N
MW499.43 g/mol
LogP3.43
Rot. Bonds11

About methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate

methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate (PubChem CID 55922068) has the molecular formula C21H27BrN2O5S and a molecular weight of 499.43 g/mol. Its IUPAC name is methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate
PubChem CID55922068
Molecular FormulaC21H27BrN2O5S
Molecular Weight499.43 g/mol
Exact Mass498.08
IUPAC Namemethyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate
SMILESCCN(CC)CCOc1ccc(CNS(=O)(=O)c2ccc(Br)c(C(=O)OC)c2)cc1
InChIInChI=1S/C21H27BrN2O5S/c1-4-24(5-2)12-13-29-17-8-6-16(7-9-17)15-23-30(26,27)18-10-11-20(22)19(14-18)21(25)28-3/h6-11,14,23H,4-5,12-13,15H2,1-3H3
InChIKeyGVOTZINWTIZLBZ-UHFFFAOYSA-N
XLogP3.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate with MolForge

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Related Compounds

methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
CID 55921674
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 52598273
N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2,5-difluorobenzenesulfonamide
CID 55697946
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
methyl 2-chloro-5-[2-(4-ethylphenoxy)ethylsulfamoyl]benzoate
CID 100557630
4-bromo-N-[(4-methoxyphenyl)methyl]-3-propoxybenzenesulfonamide
CID 91758593
methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate
CID 51289514
4-bromo-3-ethoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 91758592
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17474206
methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 55922717
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate (CID 55922068) is methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate is CCN(CC)CCOc1ccc(CNS(=O)(=O)c2ccc(Br)c(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate?
The InChIKey is GVOTZINWTIZLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O5S/c1-4-24(5-2)12-13-29-17-8-6-16(7-9-17)15-23-30(26,27)18-10-11-20(22)19(14-18)21(25)28-3/h6-11,14,23H,4-5,12-13,15H2,1-3H3.
What are the key properties of methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate?
methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate has a molecular weight of 499.43 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[[4-[2-(diethylamino)ethoxy]phenyl]methylsulfamoyl]benzoate is sourced from PubChem (CID 55922068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).