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

C22H19ClFN3O4S2 — CID 99801397

IUPACN-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C22H19ClFN3O4S2/c1-32(28,29)26-19-10-8-15(9-11-19)21-14-22(16-4-2-6-18(24)12-16)27(25-21)33(30,31)20-7-3-5-17(23)13-20/h2-13,22,26H,14H2,1H3/t22-/m1/s1
InChIKeyQCACYDCGUWRAGF-JOCHJYFZSA-N
MW508.00 g/mol
LogP4.39
Rot. Bonds6

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

N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 99801397) has the molecular formula C22H19ClFN3O4S2 and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID99801397
Molecular FormulaC22H19ClFN3O4S2
Molecular Weight508.00 g/mol
Exact Mass507.05
IUPAC NameN-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C22H19ClFN3O4S2/c1-32(28,29)26-19-10-8-15(9-11-19)21-14-22(16-4-2-6-18(24)12-16)27(25-21)33(30,31)20-7-3-5-17(23)13-20/h2-13,22,26H,14H2,1H3/t22-/m1/s1
InChIKeyQCACYDCGUWRAGF-JOCHJYFZSA-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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Related Compounds

N-[4-[(3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049319
N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653522
N-[4-[2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653552
N-[3-[(3R)-2-(3-fluorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801351
N-[4-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 98142426
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081247
N-[3-[2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653462
N-[2-[2-(3-fluorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 119038813
N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 99801464
N-[4-[2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5086140
N-[3-[2-(3-chlorophenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 119038794
N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4113904

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 99801397) is N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(Cl)c3)[C@@H](c3cccc(F)c3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is QCACYDCGUWRAGF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S2/c1-32(28,29)26-19-10-8-15(9-11-19)21-14-22(16-4-2-6-18(24)12-16)27(25-21)33(30,31)20-7-3-5-17(23)13-20/h2-13,22,26H,14H2,1H3/t22-/m1/s1.
What are the key properties of N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-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-[(3R)-2-(3-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 99801397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).