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

C22H19ClFN3O4S2 — CID 91653522

IUPACN-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)C(c3ccccc3F)C2)cc1
InChIInChI=1S/C22H19ClFN3O4S2/c1-32(28,29)26-17-11-9-15(10-12-17)21-14-22(19-7-2-3-8-20(19)24)27(25-21)33(30,31)18-6-4-5-16(23)13-18/h2-13,22,26H,14H2,1H3
InChIKeyDJIFAOJNABDPMJ-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.39
Rot. Bonds6

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

N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 91653522) has the molecular formula C22H19ClFN3O4S2 and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID91653522
Molecular FormulaC22H19ClFN3O4S2
Molecular Weight508.00 g/mol
Exact Mass507.05
IUPAC NameN-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)C(c3ccccc3F)C2)cc1
InChIInChI=1S/C22H19ClFN3O4S2/c1-32(28,29)26-17-11-9-15(10-12-17)21-14-22(19-7-2-3-8-20(19)24)27(25-21)33(30,31)18-6-4-5-16(23)13-18/h2-13,22,26H,14H2,1H3
InChIKeyDJIFAOJNABDPMJ-UHFFFAOYSA-N
XLogP4.39
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 91653522) is N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)C(c3ccccc3F)C2)cc1.
What is the InChIKey of N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is DJIFAOJNABDPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S2/c1-32(28,29)26-17-11-9-15(10-12-17)21-14-22(19-7-2-3-8-20(19)24)27(25-21)33(30,31)18-6-4-5-16(23)13-18/h2-13,22,26H,14H2,1H3.
What are the key properties of N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 508.00 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 91653522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).