4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide

C16H18Br2ClNO4S2 — CID 161423385

IUPAC4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CBr)cc1.O=S(=O)(Cl)c1ccc(CBr)cc1
InChIInChI=1S/C9H12BrNO2S.C7H6BrClO2S/c1-11(2)14(12,13)9-5-3-8(7-10)4-6-9;8-5-6-1-3-7(4-2-6)12(9,10)11/h3-6H,7H2,1-2H3;1-4H,5H2
InChIKeyVXAMJEYIZKONSN-UHFFFAOYSA-N
MW547.72 g/mol
LogP4.34
Rot. Bonds5

About 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide

4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 161423385) has the molecular formula C16H18Br2ClNO4S2 and a molecular weight of 547.72 g/mol. Its IUPAC name is 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide
PubChem CID161423385
Molecular FormulaC16H18Br2ClNO4S2
Molecular Weight547.72 g/mol
Exact Mass544.87
IUPAC Name4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CBr)cc1.O=S(=O)(Cl)c1ccc(CBr)cc1
InChIInChI=1S/C9H12BrNO2S.C7H6BrClO2S/c1-11(2)14(12,13)9-5-3-8(7-10)4-6-9;8-5-6-1-3-7(4-2-6)12(9,10)11/h3-6H,7H2,1-2H3;1-4H,5H2
InChIKeyVXAMJEYIZKONSN-UHFFFAOYSA-N
XLogP4.34
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide
CID 87987593
4-(2-chloropropyl)-N,N-dimethylbenzenesulfonamide
CID 63205177
N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
[4-(dimethylsulfamoyl)phenyl]methanesulfonic acid
CID 175413171
4-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59667875
4-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 65479619
4-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 65482585
4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 135318888
4-(bromomethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102995889
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)benzenesulfonamide
CID 65482217
4-[butan-2-yl(methyl)sulfamoyl]benzenesulfonyl chloride
CID 43273019
4-(bromomethyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 65481240

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide (CID 161423385) is 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(CBr)cc1.O=S(=O)(Cl)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is VXAMJEYIZKONSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S.C7H6BrClO2S/c1-11(2)14(12,13)9-5-3-8(7-10)4-6-9;8-5-6-1-3-7(4-2-6)12(9,10)11/h3-6H,7H2,1-2H3;1-4H,5H2.
What are the key properties of 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide?
4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 547.72 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 161423385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).