2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide

C18H15F4N3O4S — CID 22205592

IUPAC2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c(OC)c1
InChIInChI=1S/C18H15F4N3O4S/c1-28-10-3-4-15(14(7-10)29-2)30(26,27)24-16-5-6-25(23-16)9-11-17(21)12(19)8-13(20)18(11)22/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyPUVOFPILPYMGJE-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.31
Rot. Bonds7

About 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide

2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (PubChem CID 22205592) has the molecular formula C18H15F4N3O4S and a molecular weight of 445.39 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
PubChem CID22205592
Molecular FormulaC18H15F4N3O4S
Molecular Weight445.39 g/mol
Exact Mass445.07
IUPAC Name2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c(OC)c1
InChIInChI=1S/C18H15F4N3O4S/c1-28-10-3-4-15(14(7-10)29-2)30(26,27)24-16-5-6-25(23-16)9-11-17(21)12(19)8-13(20)18(11)22/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyPUVOFPILPYMGJE-UHFFFAOYSA-N
XLogP3.31
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-phenyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-4-sulfonamide
CID 22205620
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19285749
4-tert-butyl-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22205634
2,4-dimethoxy-N-[5-(propylamino)-2-pyridinyl]benzenesulfonamide
CID 113023515
N-(3,4-difluorophenyl)-2,4-dimethoxybenzenesulfonamide
CID 22773465
1-(2-methoxyphenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395319
2-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19286661
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide
CID 22205652
2,4,5-trichloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22204243
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonamide
CID 22772152
2,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 22774026
N-(6-imidazol-1-ylpyrimidin-4-yl)-2,4-dimethoxybenzenesulfonamide
CID 121135249

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide (CID 22205592) is 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
The InChIKey is PUVOFPILPYMGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O4S/c1-28-10-3-4-15(14(7-10)29-2)30(26,27)24-16-5-6-25(23-16)9-11-17(21)12(19)8-13(20)18(11)22/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide?
2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide has a molecular weight of 445.39 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22205592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).