4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide

C13H19BrFNO4S — CID 103697436

IUPAC4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(CCOC)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO4S/c1-19-8-3-6-16(7-9-20-2)21(17,18)11-4-5-12(14)13(15)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyGMWLOUYBAVEEGX-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.26
Rot. Bonds9

About 4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide

4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 103697436) has the molecular formula C13H19BrFNO4S and a molecular weight of 384.27 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
PubChem CID103697436
Molecular FormulaC13H19BrFNO4S
Molecular Weight384.27 g/mol
Exact Mass383.02
IUPAC Name4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
SMILESCOCCCN(CCOC)S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO4S/c1-19-8-3-6-16(7-9-20-2)21(17,18)11-4-5-12(14)13(15)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyGMWLOUYBAVEEGX-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide (CID 103697436) is 4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide is COCCCN(CCOC)S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
The InChIKey is GMWLOUYBAVEEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO4S/c1-19-8-3-6-16(7-9-20-2)21(17,18)11-4-5-12(14)13(15)10-11/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide?
4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 384.27 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 103697436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).