4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide

C18H18F2N3O3PS — CID 143009192

IUPAC4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(C)(F)P)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H18F2N3O3PS/c1-18(20,27)17-10-15(11-3-8-16(26-2)14(19)9-11)23(22-17)12-4-6-13(7-5-12)28(21,24)25/h3-10H,27H2,1-2H3,(H2,21,24,25)
InChIKeyYWRSEURXJDOQGM-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.35
Rot. Bonds5

About 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 143009192) has the molecular formula C18H18F2N3O3PS and a molecular weight of 425.40 g/mol. Its IUPAC name is 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID143009192
Molecular FormulaC18H18F2N3O3PS
Molecular Weight425.40 g/mol
Exact Mass425.08
IUPAC Name4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(-c2cc(C(C)(F)P)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIInChI=1S/C18H18F2N3O3PS/c1-18(20,27)17-10-15(11-3-8-16(26-2)14(19)9-11)23(22-17)12-4-6-13(7-5-12)28(21,24)25/h3-10H,27H2,1-2H3,(H2,21,24,25)
InChIKeyYWRSEURXJDOQGM-UHFFFAOYSA-N
XLogP3.35
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloroimino-[4-[5-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-methyl-oxo-λ6-sulfane
CID 89290219
4-[5-(4-methoxy-3-prop-1-enylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54246153
4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315604
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
lithium [4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonylazanide
CID 23690247
1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-5-(3-methoxy-4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 90721478
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-(3-bromo-4-methoxyphenyl)-3-cyanopyrazol-1-yl]benzenesulfonamide
CID 22315357
4-[5-(3-fluoro-4-methoxyphenyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370587
4-[2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10808251
4-[5-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315609

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide (CID 143009192) is 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide is COc1ccc(-c2cc(C(C)(F)P)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F.
What is the InChIKey of 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is YWRSEURXJDOQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N3O3PS/c1-18(20,27)17-10-15(11-3-8-16(26-2)14(19)9-11)23(22-17)12-4-6-13(7-5-12)28(21,24)25/h3-10H,27H2,1-2H3,(H2,21,24,25).
What are the key properties of 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 425.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 143009192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).