4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide

C17H16FNO4S — CID 90575714

IUPAC4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c1-22-16-6-2-3-7-17(16)23-13-5-4-12-19-24(20,21)15-10-8-14(18)9-11-15/h2-3,6-11,19H,12-13H2,1H3
InChIKeyMVGGVJZZDYSBPF-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.19
Rot. Bonds6

About 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide

4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide (PubChem CID 90575714) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
PubChem CID90575714
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
SMILESCOc1ccccc1OCC#CCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c1-22-16-6-2-3-7-17(16)23-13-5-4-12-19-24(20,21)15-10-8-14(18)9-11-15/h2-3,6-11,19H,12-13H2,1H3
InChIKeyMVGGVJZZDYSBPF-UHFFFAOYSA-N
XLogP2.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722
2-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 71802972
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
N-[4-(2-methoxyphenoxy)but-2-ynyl]pyridine-3-sulfonamide
CID 71802961
N-[4-(2-methoxyphenoxy)but-2-ynyl]ethanesulfonamide
CID 90575710
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
2-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803327
N-[4-(2-methoxyphenoxy)but-2-ynyl]-5-methylthiophene-2-sulfonamide
CID 71802970
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
N-[4-(3-bromophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90576682
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide (CID 90575714) is 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide is COc1ccccc1OCC#CCNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide?
The InChIKey is MVGGVJZZDYSBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-22-16-6-2-3-7-17(16)23-13-5-4-12-19-24(20,21)15-10-8-14(18)9-11-15/h2-3,6-11,19H,12-13H2,1H3.
What are the key properties of 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide?
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide has a molecular weight of 349.38 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90575714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).