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

C18H20FN3O4S2 — CID 4113904

IUPACN-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccc(F)c1
InChIInChI=1S/C18H20FN3O4S2/c1-3-28(25,26)22-18(14-7-4-8-15(19)10-14)12-17(20-22)13-6-5-9-16(11-13)21-27(2,23)24/h4-11,18,21H,3,12H2,1-2H3
InChIKeyLZFLVLKQKGDXEC-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.70
Rot. Bonds6

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

N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 4113904) has the molecular formula C18H20FN3O4S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID4113904
Molecular FormulaC18H20FN3O4S2
Molecular Weight425.51 g/mol
Exact Mass425.09
IUPAC NameN-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccc(F)c1
InChIInChI=1S/C18H20FN3O4S2/c1-3-28(25,26)22-18(14-7-4-8-15(19)10-14)12-17(20-22)13-6-5-9-16(11-13)21-27(2,23)24/h4-11,18,21H,3,12H2,1-2H3
InChIKeyLZFLVLKQKGDXEC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 4113904) is N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccc(F)c1.
What is the InChIKey of N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is LZFLVLKQKGDXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S2/c1-3-28(25,26)22-18(14-7-4-8-15(19)10-14)12-17(20-22)13-6-5-9-16(11-13)21-27(2,23)24/h4-11,18,21H,3,12H2,1-2H3.
What are the key properties of N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide 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-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 4113904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).