5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide

C21H18FNO4S — CID 90578313

IUPAC5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC#CCOc1cccc2ccccc12
InChIInChI=1S/C21H18FNO4S/c1-26-20-12-11-17(22)15-21(20)28(24,25)23-13-4-5-14-27-19-10-6-8-16-7-2-3-9-18(16)19/h2-3,6-12,15,23H,13-14H2,1H3
InChIKeyOGKOXHRVDHOIRR-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.35
Rot. Bonds6

About 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide

5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide (PubChem CID 90578313) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide
PubChem CID90578313
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC#CCOc1cccc2ccccc12
InChIInChI=1S/C21H18FNO4S/c1-26-20-12-11-17(22)15-21(20)28(24,25)23-13-4-5-14-27-19-10-6-8-16-7-2-3-9-18(16)19/h2-3,6-12,15,23H,13-14H2,1H3
InChIKeyOGKOXHRVDHOIRR-UHFFFAOYSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.35
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

N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 90578714
5-fluoro-2-methoxy-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]benzenesulfonamide
CID 90579532
1-(4-fluorophenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
CID 90578344
2-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 71802972
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 71803186
2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575454
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 90552990
N-[4-(2-methoxyphenoxy)but-2-ynyl]quinoline-8-sulfonamide
CID 71802969
2-[3-[(5-fluoro-2-methoxyphenyl)sulfonylamino]prop-1-ynyl]-N-methylbenzamide
CID 90553698
1-(3-methylphenyl)-N-(4-naphthalen-1-yloxybut-2-ynyl)methanesulfonamide
CID 90578345
2-[4-[(2,4-difluorophenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 90580636

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide (CID 90578313) is 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NCC#CCOc1cccc2ccccc12.
What is the InChIKey of 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide?
The InChIKey is OGKOXHRVDHOIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-26-20-12-11-17(22)15-21(20)28(24,25)23-13-4-5-14-27-19-10-6-8-16-7-2-3-9-18(16)19/h2-3,6-12,15,23H,13-14H2,1H3.
What are the key properties of 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide?
5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide has a molecular weight of 399.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 90578313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).