4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide

C9H11BrClNO2S — CID 135318888

IUPAC4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CBr)cc1Cl
InChIInChI=1S/C9H11BrClNO2S/c1-12(2)15(13,14)9-4-3-7(6-10)5-8(9)11/h3-5H,6H2,1-2H3
InChIKeyRHCZTSIQEFYWCW-UHFFFAOYSA-N
MW312.62 g/mol
LogP2.49
Rot. Bonds3

About 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide

4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide (PubChem CID 135318888) has the molecular formula C9H11BrClNO2S and a molecular weight of 312.62 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide
PubChem CID135318888
Molecular FormulaC9H11BrClNO2S
Molecular Weight312.62 g/mol
Exact Mass310.94
IUPAC Name4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CBr)cc1Cl
InChIInChI=1S/C9H11BrClNO2S/c1-12(2)15(13,14)9-4-3-7(6-10)5-8(9)11/h3-5H,6H2,1-2H3
InChIKeyRHCZTSIQEFYWCW-UHFFFAOYSA-N
XLogP2.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide (CID 135318888) is 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide?
The InChIKey is RHCZTSIQEFYWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2S/c1-12(2)15(13,14)9-4-3-7(6-10)5-8(9)11/h3-5H,6H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide?
4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide has a molecular weight of 312.62 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135318888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).