N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide

C22H19ClFN3O2S — CID 19585730

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H19ClFN3O2S/c1-14-22(15(2)27(25-14)13-18-7-9-19(24)12-21(18)23)26-30(28,29)20-10-8-16-5-3-4-6-17(16)11-20/h3-12,26H,13H2,1-2H3
InChIKeyIVGLMIVTBAFUNL-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.29
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide (PubChem CID 19585730) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide
PubChem CID19585730
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H19ClFN3O2S/c1-14-22(15(2)27(25-14)13-18-7-9-19(24)12-21(18)23)26-30(28,29)20-10-8-16-5-3-4-6-17(16)11-20/h3-12,26H,13H2,1-2H3
InChIKeyIVGLMIVTBAFUNL-UHFFFAOYSA-N
XLogP5.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide (CID 19585730) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide?
The InChIKey is IVGLMIVTBAFUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S/c1-14-22(15(2)27(25-14)13-18-7-9-19(24)12-21(18)23)26-30(28,29)20-10-8-16-5-3-4-6-17(16)11-20/h3-12,26H,13H2,1-2H3.
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide has a molecular weight of 443.93 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 19585730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).