3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide

C17H16FNO3S — CID 86900068

IUPAC3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide
SMILESC#CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C17H16FNO3S/c1-4-11-22-15-8-6-14(7-9-15)19(3)23(20,21)16-10-5-13(2)17(18)12-16/h1,5-10,12H,11H2,2-3H3
InChIKeyNDHRGDFIIBVESQ-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.97
Rot. Bonds5

About 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide

3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide (PubChem CID 86900068) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide
PubChem CID86900068
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide
SMILESC#CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C17H16FNO3S/c1-4-11-22-15-8-6-14(7-9-15)19(3)23(20,21)16-10-5-13(2)17(18)12-16/h1,5-10,12H,11H2,2-3H3
InChIKeyNDHRGDFIIBVESQ-UHFFFAOYSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
CID 99705186
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 2-fluorobenzoate
CID 7923671
4-bromo-N-(4-cyanophenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 107650281
2-[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenoxy]propanoic acid
CID 16775125
3-fluoro-N-(3-fluoro-4-methylphenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46023300
3-cyano-4-fluoro-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 63235864
N-(4-aminophenyl)-N,3,4-trimethylbenzenesulfonamide
CID 28941396
3-fluoro-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 75431313
N-(3,4-difluorophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94661208
N-(4-ethoxyphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99705183
3-amino-N-(4-cyanophenyl)-N,4-dimethylbenzenesulfonamide
CID 62982630
4-(aminomethyl)-N-(4-fluorophenyl)-N,3-dimethylbenzenesulfonamide
CID 106919334

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide (CID 86900068) is 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide is C#CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide?
The InChIKey is NDHRGDFIIBVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-4-11-22-15-8-6-14(7-9-15)19(3)23(20,21)16-10-5-13(2)17(18)12-16/h1,5-10,12H,11H2,2-3H3.
What are the key properties of 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide?
3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide has a molecular weight of 333.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,4-dimethyl-N-(4-prop-2-ynoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 86900068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).