4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide

C19H19BrFNO3S — CID 53240231

IUPAC4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(Cc1ccc(OCCC)cc1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C19H19BrFNO3S/c1-3-11-22(14-15-5-8-17(9-6-15)25-12-4-2)26(23,24)19-10-7-16(20)13-18(19)21/h1,5-10,13H,4,11-12,14H2,2H3
InChIKeyUXJPEXCTFJCHPD-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.20
Rot. Bonds8

About 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide

4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 53240231) has the molecular formula C19H19BrFNO3S and a molecular weight of 440.33 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID53240231
Molecular FormulaC19H19BrFNO3S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(Cc1ccc(OCCC)cc1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C19H19BrFNO3S/c1-3-11-22(14-15-5-8-17(9-6-15)25-12-4-2)26(23,24)19-10-7-16(20)13-18(19)21/h1,5-10,13H,4,11-12,14H2,2H3
InChIKeyUXJPEXCTFJCHPD-UHFFFAOYSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide (CID 53240231) is 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide is C#CCN(Cc1ccc(OCCC)cc1)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is UXJPEXCTFJCHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3S/c1-3-11-22(14-15-5-8-17(9-6-15)25-12-4-2)26(23,24)19-10-7-16(20)13-18(19)21/h1,5-10,13H,4,11-12,14H2,2H3.
What are the key properties of 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide?
4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 440.33 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 53240231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).