2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

C19H19ClFN3O2S — CID 55560237

IUPAC2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClFN3O2S/c1-13-17(14(2)24(22-13)16-7-5-4-6-8-16)12-23(3)27(25,26)19-10-9-15(21)11-18(19)20/h4-11H,12H2,1-3H3
InChIKeyGVVUFWHGZUDIMM-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.10
Rot. Bonds5

About 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide

2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 55560237) has the molecular formula C19H19ClFN3O2S and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID55560237
Molecular FormulaC19H19ClFN3O2S
Molecular Weight407.90 g/mol
Exact Mass407.09
IUPAC Name2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C19H19ClFN3O2S/c1-13-17(14(2)24(22-13)16-7-5-4-6-8-16)12-23(3)27(25,26)19-10-9-15(21)11-18(19)20/h4-11H,12H2,1-3H3
InChIKeyGVVUFWHGZUDIMM-UHFFFAOYSA-N
XLogP4.10
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 17398702
4-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 18192071
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 9117745
2-chloro-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 151990254
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,5-trimethylpiperidine-1-sulfonamide
CID 134002490
2-chloro-4-fluoro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 134002504
(2S,6S)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,2,6-trimethylmorpholine-4-sulfonamide
CID 98445650
2-(3,4-dichlorophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763365
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22207109
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 7028073
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55786869
N-(3-amino-4-methylpentyl)-2-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 115317721

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 55560237) is 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is GVVUFWHGZUDIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2S/c1-13-17(14(2)24(22-13)16-7-5-4-6-8-16)12-23(3)27(25,26)19-10-9-15(21)11-18(19)20/h4-11H,12H2,1-3H3.
What are the key properties of 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide?
2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 407.90 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 55560237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).