4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide

C13H20BrNO3S — CID 45100401

IUPAC4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(C)c(Br)cc1C(C)C
InChIInChI=1S/C13H20BrNO3S/c1-9(2)11-8-12(14)10(3)7-13(11)19(16,17)15-5-6-18-4/h7-9,15H,5-6H2,1-4H3
InChIKeyDGALGOWSNUEFCM-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.81
Rot. Bonds6

About 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide

4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide (PubChem CID 45100401) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide
PubChem CID45100401
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(C)c(Br)cc1C(C)C
InChIInChI=1S/C13H20BrNO3S/c1-9(2)11-8-12(14)10(3)7-13(11)19(16,17)15-5-6-18-4/h7-9,15H,5-6H2,1-4H3
InChIKeyDGALGOWSNUEFCM-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide (CID 45100401) is 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide is COCCNS(=O)(=O)c1cc(C)c(Br)cc1C(C)C.
What is the InChIKey of 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide?
The InChIKey is DGALGOWSNUEFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-9(2)11-8-12(14)10(3)7-13(11)19(16,17)15-5-6-18-4/h7-9,15H,5-6H2,1-4H3.
What are the key properties of 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide?
4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methoxyethyl)-5-methyl-2-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 45100401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).