2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide

C12H18BrNO3S — CID 81062273

IUPAC2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C12H18BrNO3S/c1-4-17-8-7-14(3)18(15,16)12-6-5-10(2)9-11(12)13/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXYIJWCOPXSJRDO-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.41
Rot. Bonds6

About 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide

2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 81062273) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide
PubChem CID81062273
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C12H18BrNO3S/c1-4-17-8-7-14(3)18(15,16)12-6-5-10(2)9-11(12)13/h5-6,9H,4,7-8H2,1-3H3
InChIKeyXYIJWCOPXSJRDO-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide (CID 81062273) is 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide is CCOCCN(C)S(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is XYIJWCOPXSJRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-4-17-8-7-14(3)18(15,16)12-6-5-10(2)9-11(12)13/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide?
2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 81062273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).