4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide

C18H17BrFN3O3S — CID 142750224

IUPAC4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
SMILESCc1c(Br)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccccc3F)cc2)n1C
InChIInChI=1S/C18H17BrFN3O3S/c1-12-17(19)18(24)23(22(12)2)14-7-9-15(10-8-14)27(25,26)21-11-13-5-3-4-6-16(13)20/h3-10,21H,11H2,1-2H3
InChIKeyYJUBDRJTUJVGRI-UHFFFAOYSA-N
MW454.32 g/mol
LogP2.86
Rot. Bonds5

About 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide

4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 142750224) has the molecular formula C18H17BrFN3O3S and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
PubChem CID142750224
Molecular FormulaC18H17BrFN3O3S
Molecular Weight454.32 g/mol
Exact Mass453.02
IUPAC Name4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
SMILESCc1c(Br)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccccc3F)cc2)n1C
InChIInChI=1S/C18H17BrFN3O3S/c1-12-17(19)18(24)23(22(12)2)14-7-9-15(10-8-14)27(25,26)21-11-13-5-3-4-6-16(13)20/h3-10,21H,11H2,1-2H3
InChIKeyYJUBDRJTUJVGRI-UHFFFAOYSA-N
XLogP2.86
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[(2-fluorophenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 1455204
N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
CID 142750302
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 39620815
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[2-(2-fluorophenoxy)ethyl]benzenesulfonamide
CID 142750252
4-(ethylaminomethyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 28715737
N-[(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203173
N-[(2-fluorophenyl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 110760792
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 142750349
4-bromo-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 9300920
N-[(2-fluorophenyl)methyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 35300449
4-bromo-1,5-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-one
CID 157022470
N-[(2-fluorophenyl)methyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688302

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide (CID 142750224) is 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide is Cc1c(Br)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccccc3F)cc2)n1C.
What is the InChIKey of 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is YJUBDRJTUJVGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O3S/c1-12-17(19)18(24)23(22(12)2)14-7-9-15(10-8-14)27(25,26)21-11-13-5-3-4-6-16(13)20/h3-10,21H,11H2,1-2H3.
What are the key properties of 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 454.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 142750224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).