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

C23H21F2N3O4S2 — CID 5068618

IUPACN-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H21F2N3O4S2/c1-2-33(29,30)27-20-11-5-16(6-12-20)22-15-23(17-3-7-18(24)8-4-17)28(26-22)34(31,32)21-13-9-19(25)10-14-21/h3-14,23,27H,2,15H2,1H3
InChIKeyWZTZPLLWPLMKDT-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.27
Rot. Bonds7

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

N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 5068618) has the molecular formula C23H21F2N3O4S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID5068618
Molecular FormulaC23H21F2N3O4S2
Molecular Weight505.57 g/mol
Exact Mass505.09
IUPAC NameN-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H21F2N3O4S2/c1-2-33(29,30)27-20-11-5-16(6-12-20)22-15-23(17-3-7-18(24)8-4-17)28(26-22)34(31,32)21-13-9-19(25)10-14-21/h3-14,23,27H,2,15H2,1H3
InChIKeyWZTZPLLWPLMKDT-UHFFFAOYSA-N
XLogP4.27
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 5068618) is N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is WZTZPLLWPLMKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4S2/c1-2-33(29,30)27-20-11-5-16(6-12-20)22-15-23(17-3-7-18(24)8-4-17)28(26-22)34(31,32)21-13-9-19(25)10-14-21/h3-14,23,27H,2,15H2,1H3.
What are the key properties of N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 505.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 5068618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).