N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide

C19H19ClFN3O2S — CID 26540851

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN3O2S/c1-13-17(14(2)24(23-13)12-15-6-4-3-5-7-15)11-22-27(25,26)16-8-9-19(21)18(20)10-16/h3-10,22H,11-12H2,1-2H3
InChIKeyIWGUHSBMQKDUIA-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.82
Rot. Bonds6

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 26540851) has the molecular formula C19H19ClFN3O2S and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID26540851
Molecular FormulaC19H19ClFN3O2S
Molecular Weight407.90 g/mol
Exact Mass407.09
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN3O2S/c1-13-17(14(2)24(23-13)12-15-6-4-3-5-7-15)11-22-27(25,26)16-8-9-19(21)18(20)10-16/h3-10,22H,11-12H2,1-2H3
InChIKeyIWGUHSBMQKDUIA-UHFFFAOYSA-N
XLogP3.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 26540843
ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate
CID 17465619
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
3-chloro-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 3348028
(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 27655015
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 27655607
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 7028073
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-chlorophenyl)urea
CID 27870285
3-chloro-4-fluoro-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 51320337

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide (CID 26540851) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide is Cc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is IWGUHSBMQKDUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2S/c1-13-17(14(2)24(23-13)12-15-6-4-3-5-7-15)11-22-27(25,26)16-8-9-19(21)18(20)10-16/h3-10,22H,11-12H2,1-2H3.
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 407.90 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 26540851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).