N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C18H19ClFN3O4S2 — CID 16800710

IUPACN-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1c(F)cccc1Cl
InChIInChI=1S/C18H19ClFN3O4S2/c1-3-29(26,27)23-17(18-14(19)8-5-9-15(18)20)11-16(21-23)12-6-4-7-13(10-12)22-28(2,24)25/h4-10,17,22H,3,11H2,1-2H3
InChIKeyQUFGMOSNRNOYQL-UHFFFAOYSA-N
MW459.95 g/mol
LogP3.35
Rot. Bonds6

About N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 16800710) has the molecular formula C18H19ClFN3O4S2 and a molecular weight of 459.95 g/mol. Its IUPAC name is N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID16800710
Molecular FormulaC18H19ClFN3O4S2
Molecular Weight459.95 g/mol
Exact Mass459.05
IUPAC NameN-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1c(F)cccc1Cl
InChIInChI=1S/C18H19ClFN3O4S2/c1-3-29(26,27)23-17(18-14(19)8-5-9-15(18)20)11-16(21-23)12-6-4-7-13(10-12)22-28(2,24)25/h4-10,17,22H,3,11H2,1-2H3
InChIKeyQUFGMOSNRNOYQL-UHFFFAOYSA-N
XLogP3.35
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-ethylsulfonyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4113904
N-[3-[3-(2-chloro-6-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2983096
N-[3-[(3S)-2-ethylsulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543170
N-[3-[(3R)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655971
N-[3-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655974
N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41201620
N-[3-[(3R)-3-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081242
N-[3-[(3R)-3-(2-methylphenyl)-2-propylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40989108
N-[3-[(3S)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081247
N-[3-[(3S)-3-(2-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043565
4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92699781
N-[3-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4285425

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 16800710) is N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCS(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1c(F)cccc1Cl.
What is the InChIKey of N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is QUFGMOSNRNOYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O4S2/c1-3-29(26,27)23-17(18-14(19)8-5-9-15(18)20)11-16(21-23)12-6-4-7-13(10-12)22-28(2,24)25/h4-10,17,22H,3,11H2,1-2H3.
What are the key properties of N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 459.95 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-chloro-6-fluorophenyl)-2-ethylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 16800710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).