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

C18H20FN3O4S2 — CID 95789508

IUPACN-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccccc2F)C1
InChIInChI=1S/C18H20FN3O4S2/c1-3-28(25,26)21-16-11-7-5-9-14(16)17-12-18(22(20-17)27(2,23)24)13-8-4-6-10-15(13)19/h4-11,18,21H,3,12H2,1-2H3/t18-/m0/s1
InChIKeyAFYOYOFNRLTETA-SFHVURJKSA-N
MW425.51 g/mol
LogP2.70
Rot. Bonds6

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

N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 95789508) has the molecular formula C18H20FN3O4S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID95789508
Molecular FormulaC18H20FN3O4S2
Molecular Weight425.51 g/mol
Exact Mass425.09
IUPAC NameN-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccccc2F)C1
InChIInChI=1S/C18H20FN3O4S2/c1-3-28(25,26)21-16-11-7-5-9-14(16)17-12-18(22(20-17)27(2,23)24)13-8-4-6-10-15(13)19/h4-11,18,21H,3,12H2,1-2H3/t18-/m0/s1
InChIKeyAFYOYOFNRLTETA-SFHVURJKSA-N
XLogP2.70
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 992109
N-[2-[(3S)-3-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789510
N-[2-[(3S)-3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100655993
N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 7081233
4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40900768
N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789401
(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 97063965
3-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 71844513
N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 91653560
N-[4-[3-(2-fluorophenyl)-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5054109
N-[2-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789416
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-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 95789508) is N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccccc1C1=NN(S(C)(=O)=O)[C@H](c2ccccc2F)C1.
What is the InChIKey of N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is AFYOYOFNRLTETA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20FN3O4S2/c1-3-28(25,26)21-16-11-7-5-9-14(16)17-12-18(22(20-17)27(2,23)24)13-8-4-6-10-15(13)19/h4-11,18,21H,3,12H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 2.70, 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-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 95789508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).