2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide

C12H19BrN2O3S — CID 106019809

IUPAC2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1cc(CNC)ccc1Br
InChIInChI=1S/C12H19BrN2O3S/c1-3-18-7-6-15-19(16,17)12-8-10(9-14-2)4-5-11(12)13/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyVDVFEPBVCRZDDQ-UHFFFAOYSA-N
MW351.27 g/mol
LogP1.48
Rot. Bonds8

About 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide

2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 106019809) has the molecular formula C12H19BrN2O3S and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
PubChem CID106019809
Molecular FormulaC12H19BrN2O3S
Molecular Weight351.27 g/mol
Exact Mass350.03
IUPAC Name2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1cc(CNC)ccc1Br
InChIInChI=1S/C12H19BrN2O3S/c1-3-18-7-6-15-19(16,17)12-8-10(9-14-2)4-5-11(12)13/h4-5,8,14-15H,3,6-7,9H2,1-2H3
InChIKeyVDVFEPBVCRZDDQ-UHFFFAOYSA-N
XLogP1.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
N-(2-ethoxyethyl)-1-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 106020217
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
N-(2-ethoxyethyl)-5-(ethylaminomethyl)-2-methoxybenzenesulfonamide
CID 106019817
2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085332
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064808
2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424019
2-bromo-N-[(1-methoxycyclobutyl)methyl]-5-(methylaminomethyl)benzenesulfonamide
CID 106090990
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
5-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-2-fluorobenzenesulfonamide
CID 106019464
2-bromo-5-(methylaminomethyl)-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486176

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide (CID 106019809) is 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide is CCOCCNS(=O)(=O)c1cc(CNC)ccc1Br.
What is the InChIKey of 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is VDVFEPBVCRZDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O3S/c1-3-18-7-6-15-19(16,17)12-8-10(9-14-2)4-5-11(12)13/h4-5,8,14-15H,3,6-7,9H2,1-2H3.
What are the key properties of 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide?
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 351.27 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106019809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).