2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide

C16H18BrNO4S — CID 9055831

IUPAC2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H18BrNO4S/c1-4-18(12-8-6-5-7-9-12)23(19,20)16-11-15(22-3)14(21-2)10-13(16)17/h5-11H,4H2,1-3H3
InChIKeyCHSZBYBVIFKDTG-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.68
Rot. Bonds6

About 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide

2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide (PubChem CID 9055831) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide
PubChem CID9055831
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H18BrNO4S/c1-4-18(12-8-6-5-7-9-12)23(19,20)16-11-15(22-3)14(21-2)10-13(16)17/h5-11H,4H2,1-3H3
InChIKeyCHSZBYBVIFKDTG-UHFFFAOYSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-methoxy-4,5-dimethyl-N-phenylbenzenesulfonamide
CID 66485774
N-ethyl-2,5-dimethoxy-N-phenylbenzenesulfonamide
CID 768929
N-ethyl-3,4-dimethoxy-N-phenylbenzenesulfonamide
CID 769001
4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide
CID 110826037
N-(1-aminopropan-2-yl)-2-bromo-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 119982428
N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-methyl-N-phenylbenzenesulfonamide
CID 60609634
N-benzyl-2-bromo-N-(1-cyclopropylethyl)-4,5-dimethoxybenzenesulfonamide
CID 74633975
2-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 18615557
methyl 3-[ethyl(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 3367491
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587682
N-(4,5-dimethoxy-2-methylphenyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 17429226
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 16535076

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide (CID 9055831) is 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide?
The InChIKey is CHSZBYBVIFKDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-4-18(12-8-6-5-7-9-12)23(19,20)16-11-15(22-3)14(21-2)10-13(16)17/h5-11H,4H2,1-3H3.
What are the key properties of 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide?
2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide has a molecular weight of 400.29 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide is sourced from PubChem (CID 9055831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).