2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide

C17H20BrNO4S — CID 35530767

IUPAC2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCOc1ccc(OCC)c(NS(=O)(=O)c2ccc(C)cc2Br)c1
InChIInChI=1S/C17H20BrNO4S/c1-4-22-13-7-8-16(23-5-2)15(11-13)19-24(20,21)17-9-6-12(3)10-14(17)18/h6-11,19H,4-5H2,1-3H3
InChIKeyDSHILURJPUSJND-UHFFFAOYSA-N
MW414.32 g/mol
LogP4.36
Rot. Bonds7

About 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide

2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 35530767) has the molecular formula C17H20BrNO4S and a molecular weight of 414.32 g/mol. Its IUPAC name is 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID35530767
Molecular FormulaC17H20BrNO4S
Molecular Weight414.32 g/mol
Exact Mass413.03
IUPAC Name2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCCOc1ccc(OCC)c(NS(=O)(=O)c2ccc(C)cc2Br)c1
InChIInChI=1S/C17H20BrNO4S/c1-4-22-13-7-8-16(23-5-2)15(11-13)19-24(20,21)17-9-6-12(3)10-14(17)18/h6-11,19H,4-5H2,1-3H3
InChIKeyDSHILURJPUSJND-UHFFFAOYSA-N
XLogP4.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(2,5-diethoxyphenyl)thiophene-2-sulfonamide
CID 3868034
N-(2,5-diethoxyphenyl)-4-iodobenzenesulfonamide
CID 3792893
N-(2-ethoxyphenyl)-2,4-dimethylbenzenesulfonamide
CID 7742393
5-bromo-N-(2,5-dimethylphenyl)-2-ethoxybenzenesulfonamide
CID 8014730
5-bromo-1-(cyclopropanecarbonyl)-N-(2,5-diethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46505036
2-bromo-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 35506490
2,4-dibromo-N-(3-ethoxyphenyl)benzenesulfonamide
CID 61062492
N-(2-ethoxyphenyl)-2-methoxy-4-methylbenzenesulfonamide
CID 50876640
N-(2-bromo-4-methylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 22773975
2-bromo-N-(2-ethoxyphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658176
2,5-diethoxy-N-(2-fluorophenyl)benzenesulfonamide
CID 7574411
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide (CID 35530767) is 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide is CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc(C)cc2Br)c1.
What is the InChIKey of 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is DSHILURJPUSJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4S/c1-4-22-13-7-8-16(23-5-2)15(11-13)19-24(20,21)17-9-6-12(3)10-14(17)18/h6-11,19H,4-5H2,1-3H3.
What are the key properties of 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide?
2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 414.32 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,5-diethoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 35530767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).