N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C19H22FN3O4S2 — CID 3968937

IUPACN-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H22FN3O4S2/c1-3-28(24,25)22-17-11-7-14(8-12-17)18-13-19(15-5-9-16(20)10-6-15)23(21-18)29(26,27)4-2/h5-12,19,22H,3-4,13H2,1-2H3
InChIKeyOPAGIWIWGLUHEQ-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.09
Rot. Bonds7

About N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 3968937) has the molecular formula C19H22FN3O4S2 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID3968937
Molecular FormulaC19H22FN3O4S2
Molecular Weight439.53 g/mol
Exact Mass439.10
IUPAC NameN-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C19H22FN3O4S2/c1-3-28(24,25)22-17-11-7-14(8-12-17)18-13-19(15-5-9-16(20)10-6-15)23(21-18)29(26,27)4-2/h5-12,19,22H,3-4,13H2,1-2H3
InChIKeyOPAGIWIWGLUHEQ-UHFFFAOYSA-N
XLogP3.09
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 3968937) is N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is OPAGIWIWGLUHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S2/c1-3-28(24,25)22-17-11-7-14(8-12-17)18-13-19(15-5-9-16(20)10-6-15)23(21-18)29(26,27)4-2/h5-12,19,22H,3-4,13H2,1-2H3.
What are the key properties of N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 439.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 3968937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).