3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide

C16H13F2NO3S — CID 90553263

IUPAC3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCOc1ccccc1C#CCNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NO3S/c1-22-16-7-3-2-5-12(16)6-4-8-19-23(20,21)15-10-13(17)9-14(18)11-15/h2-3,5,7,9-11,19H,8H2,1H3
InChIKeyYKMBODSEBKFUIT-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.30
Rot. Bonds4

About 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide

3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide (PubChem CID 90553263) has the molecular formula C16H13F2NO3S and a molecular weight of 337.35 g/mol. Its IUPAC name is 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
PubChem CID90553263
Molecular FormulaC16H13F2NO3S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCOc1ccccc1C#CCNS(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NO3S/c1-22-16-7-3-2-5-12(16)6-4-8-19-23(20,21)15-10-13(17)9-14(18)11-15/h2-3,5,7,9-11,19H,8H2,1H3
InChIKeyYKMBODSEBKFUIT-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553202
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90553249
3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553921
N-[3-(2-methoxyphenyl)prop-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90553257
N-[3-(2-methoxyphenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90553206
2-[3-[(3,5-difluorophenyl)sulfonylamino]prop-1-ynyl]-N-methylbenzamide
CID 90553735
N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 90552990
N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide
CID 90553197
2-[3-[(5-fluoro-2-methoxyphenyl)sulfonylamino]prop-1-ynyl]-N-methylbenzamide
CID 90553698
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[3-[2-(dimethylamino)phenyl]prop-2-ynyl]-3-fluorobenzenesulfonamide
CID 90554485
2-(2-methoxyphenyl)ethynesulfonyl fluoride
CID 162408413

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide (CID 90553263) is 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide is COc1ccccc1C#CCNS(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
The InChIKey is YKMBODSEBKFUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3S/c1-22-16-7-3-2-5-12(16)6-4-8-19-23(20,21)15-10-13(17)9-14(18)11-15/h2-3,5,7,9-11,19H,8H2,1H3.
What are the key properties of 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide has a molecular weight of 337.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90553263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).