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

C18H20FN3O4S2 — CID 992109

IUPACN-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3F)C2)cc1
InChIInChI=1S/C18H20FN3O4S2/c1-3-28(25,26)21-14-10-8-13(9-11-14)17-12-18(22(20-17)27(2,23)24)15-6-4-5-7-16(15)19/h4-11,18,21H,3,12H2,1-2H3/t18-/m0/s1
InChIKeyGJQVPMNSUYCZAY-SFHVURJKSA-N
MW425.51 g/mol
LogP2.70
Rot. Bonds6

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

N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 992109) has the molecular formula C18H20FN3O4S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID992109
Molecular FormulaC18H20FN3O4S2
Molecular Weight425.51 g/mol
Exact Mass425.09
IUPAC NameN-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3F)C2)cc1
InChIInChI=1S/C18H20FN3O4S2/c1-3-28(25,26)21-14-10-8-13(9-11-14)17-12-18(22(20-17)27(2,23)24)15-6-4-5-7-16(15)19/h4-11,18,21H,3,12H2,1-2H3/t18-/m0/s1
InChIKeyGJQVPMNSUYCZAY-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-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 7081233
N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789508
N-[4-[3-(2-fluorophenyl)-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 5054109
N-[4-[2-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 2984709
N-[3-[3-(2-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 91653560
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848048
N-[4-[2-(3-chlorophenyl)sulfonyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653522
N-[4-[2-ethylsulfonyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3968937
(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-[4-[(3S)-3-phenyl-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41058526
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043643

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 992109) is N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3F)C2)cc1.
What is the InChIKey of N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is GJQVPMNSUYCZAY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20FN3O4S2/c1-3-28(25,26)21-14-10-8-13(9-11-14)17-12-18(22(20-17)27(2,23)24)15-6-4-5-7-16(15)19/h4-11,18,21H,3,12H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[(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-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 992109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).