2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride

C18H21BrClNO4S2 — CID 121429334

IUPAC2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride
SMILESCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(Br)c(S(=O)(=O)Cl)c2)c(C)c1
InChIInChI=1S/C18H21BrClNO4S2/c1-12(2)11-21(17-8-5-13(3)9-14(17)4)27(24,25)15-6-7-16(19)18(10-15)26(20,22)23/h5-10,12H,11H2,1-4H3
InChIKeyKOMNLEUTPPUZJT-UHFFFAOYSA-N
MW494.86 g/mol
LogP4.84
Rot. Bonds6

About 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride

2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride (PubChem CID 121429334) has the molecular formula C18H21BrClNO4S2 and a molecular weight of 494.86 g/mol. Its IUPAC name is 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride
PubChem CID121429334
Molecular FormulaC18H21BrClNO4S2
Molecular Weight494.86 g/mol
Exact Mass492.98
IUPAC Name2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride
SMILESCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(Br)c(S(=O)(=O)Cl)c2)c(C)c1
InChIInChI=1S/C18H21BrClNO4S2/c1-12(2)11-21(17-8-5-13(3)9-14(17)4)27(24,25)15-6-7-16(19)18(10-15)26(20,22)23/h5-10,12H,11H2,1-4H3
InChIKeyKOMNLEUTPPUZJT-UHFFFAOYSA-N
XLogP4.84
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.86
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate
CID 86731584
2-bromo-5-methylbenzenesulfonyl chloride
CID 15155338
N-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)morpholin-4-yl]-N-(2-methylpropyl)benzenesulfonamide;formic acid
CID 157173428
4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414093
chloromethane;bis(N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide);isocyanomethane
CID 159531527
N-(2,4-dimethylphenyl)-N-(2-methylpropyl)-1-(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121421719
4-bromo-N-(2,4-dimethylphenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 103697429
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43902286
4-bromo-N-(2,4-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50891831
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 30212055
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30170439
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891652

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride (CID 121429334) is 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride is Cc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(Br)c(S(=O)(=O)Cl)c2)c(C)c1.
What is the InChIKey of 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride?
The InChIKey is KOMNLEUTPPUZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO4S2/c1-12(2)11-21(17-8-5-13(3)9-14(17)4)27(24,25)15-6-7-16(19)18(10-15)26(20,22)23/h5-10,12H,11H2,1-4H3.
What are the key properties of 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride?
2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride has a molecular weight of 494.86 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 121429334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).