N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide

C21H18FN3O3S — CID 28946840

IUPACN-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]1(C)NS(=O)(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C21H18FN3O3S/c1-14-21(2,20(26)25(23-14)15-8-4-3-5-9-15)24-29(27,28)19-13-12-18(22)16-10-6-7-11-17(16)19/h3-13,24H,1-2H3/t21-/m0/s1
InChIKeyJQIWWRWRDXOZIK-NRFANRHFSA-N
MW411.46 g/mol
LogP3.44
Rot. Bonds4

About N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide

N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide (PubChem CID 28946840) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide
PubChem CID28946840
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC NameN-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide
SMILESCC1=NN(c2ccccc2)C(=O)[C@@]1(C)NS(=O)(=O)c1ccc(F)c2ccccc12
InChIInChI=1S/C21H18FN3O3S/c1-14-21(2,20(26)25(23-14)15-8-4-3-5-9-15)24-29(27,28)19-13-12-18(22)16-10-6-7-11-17(16)19/h3-13,24H,1-2H3/t21-/m0/s1
InChIKeyJQIWWRWRDXOZIK-NRFANRHFSA-N
XLogP3.44
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide?
The IUPAC name of N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide (CID 28946840) is N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide.
What is the SMILES notation for N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide?
The canonical SMILES for N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide is CC1=NN(c2ccccc2)C(=O)[C@@]1(C)NS(=O)(=O)c1ccc(F)c2ccccc12.
What is the InChIKey of N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide?
The InChIKey is JQIWWRWRDXOZIK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-14-21(2,20(26)25(23-14)15-8-4-3-5-9-15)24-29(27,28)19-13-12-18(22)16-10-6-7-11-17(16)19/h3-13,24H,1-2H3/t21-/m0/s1.
What are the key properties of N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide?
N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide has a molecular weight of 411.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl]-4-fluoronaphthalene-1-sulfonamide is sourced from PubChem (CID 28946840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).