N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide

C19H20FN3O3S — CID 4594181

IUPACN-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESCc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3S/c1-14-18(19(23(2)22-14)26-16-6-4-3-5-7-16)12-13-21-27(24,25)17-10-8-15(20)9-11-17/h3-11,21H,12-13H2,1-2H3
InChIKeyDZXOAZAYQQTNQL-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.18
Rot. Bonds7

About N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide

N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 4594181) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide
PubChem CID4594181
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC NameN-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESCc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FN3O3S/c1-14-18(19(23(2)22-14)26-16-6-4-3-5-7-16)12-13-21-27(24,25)17-10-8-15(20)9-11-17/h3-11,21H,12-13H2,1-2H3
InChIKeyDZXOAZAYQQTNQL-UHFFFAOYSA-N
XLogP3.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide (CID 4594181) is N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide is Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is DZXOAZAYQQTNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-14-18(19(23(2)22-14)26-16-6-4-3-5-7-16)12-13-21-27(24,25)17-10-8-15(20)9-11-17/h3-11,21H,12-13H2,1-2H3.
What are the key properties of N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide?
N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 389.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-5-phenoxypyrazol-4-yl)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 4594181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).