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

C22H19F2N3O4S2 — CID 100655993

IUPACN-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2F)C1
InChIInChI=1S/C22H19F2N3O4S2/c1-32(28,29)26-20-12-5-3-10-18(20)21-14-22(17-9-2-4-11-19(17)24)27(25-21)33(30,31)16-8-6-7-15(23)13-16/h2-13,22,26H,14H2,1H3/t22-/m0/s1
InChIKeyYGBJFSUXIBOQBW-QFIPXVFZSA-N
MW491.54 g/mol
LogP3.88
Rot. Bonds6

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

N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 100655993) has the molecular formula C22H19F2N3O4S2 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID100655993
Molecular FormulaC22H19F2N3O4S2
Molecular Weight491.54 g/mol
Exact Mass491.08
IUPAC NameN-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2F)C1
InChIInChI=1S/C22H19F2N3O4S2/c1-32(28,29)26-20-12-5-3-10-18(20)21-14-22(17-9-2-4-11-19(17)24)27(25-21)33(30,31)16-8-6-7-15(23)13-16/h2-13,22,26H,14H2,1H3/t22-/m0/s1
InChIKeyYGBJFSUXIBOQBW-QFIPXVFZSA-N
XLogP3.88
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(3-fluorophenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 119038813
N-[2-[(3R)-3-(4-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100654791
N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 91653560
N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653522
N-[3-[(3S)-3-(2-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043565
N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789508
N-[2-[3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 75454338
N-[2-[(3R)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 97352495
4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40900768
2-(benzenesulfonyl)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 3703807
N-[3-[(3R)-2-(3-fluorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801351
N-[2-[(3R)-3-(3-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 97072213

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 100655993) is N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2F)C1.
What is the InChIKey of N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is YGBJFSUXIBOQBW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19F2N3O4S2/c1-32(28,29)26-20-12-5-3-10-18(20)21-14-22(17-9-2-4-11-19(17)24)27(25-21)33(30,31)16-8-6-7-15(23)13-16/h2-13,22,26H,14H2,1H3/t22-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 491.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100655993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).