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

C23H21F2N3O4S2 — CID 91653560

IUPACN-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(F)c3)C(c3ccccc3F)C2)c1
InChIInChI=1S/C23H21F2N3O4S2/c1-2-33(29,30)27-18-9-5-7-16(13-18)22-15-23(20-11-3-4-12-21(20)25)28(26-22)34(31,32)19-10-6-8-17(24)14-19/h3-14,23,27H,2,15H2,1H3
InChIKeyMFWCXXBPBZMTFD-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.27
Rot. Bonds7

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

N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 91653560) has the molecular formula C23H21F2N3O4S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID91653560
Molecular FormulaC23H21F2N3O4S2
Molecular Weight505.57 g/mol
Exact Mass505.09
IUPAC NameN-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(F)c3)C(c3ccccc3F)C2)c1
InChIInChI=1S/C23H21F2N3O4S2/c1-2-33(29,30)27-18-9-5-7-16(13-18)22-15-23(20-11-3-4-12-21(20)25)28(26-22)34(31,32)19-10-6-8-17(24)14-19/h3-14,23,27H,2,15H2,1H3
InChIKeyMFWCXXBPBZMTFD-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-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 91653560) is N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(F)c3)C(c3ccccc3F)C2)c1.
What is the InChIKey of N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is MFWCXXBPBZMTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4S2/c1-2-33(29,30)27-18-9-5-7-16(13-18)22-15-23(20-11-3-4-12-21(20)25)28(26-22)34(31,32)19-10-6-8-17(24)14-19/h3-14,23,27H,2,15H2,1H3.
What are the key properties of N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[3-[3-(2-fluorophenyl)-2-(3-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-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 91653560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).