N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline

C22H25FN6O2S — CID 167337364

IUPACN-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline
SMILES[H]/N=C/c1cc(N2CCN(S(=O)(=O)c3cnn(C)c3)C[C@H]2C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C22H25FN6O2S/c1-16-14-28(32(30,31)21-13-25-27(2)15-21)9-10-29(16)20-7-8-22(17(11-20)12-24)26-19-5-3-18(23)4-6-19/h3-8,11-13,15-16,24,26H,9-10,14H2,1-2H3/b24-12+/t16-/m1/s1
InChIKeyVIVWHLGQJISPBL-UPVZUOOXSA-N
MW456.55 g/mol
LogP3.20
Rot. Bonds6

About N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline (PubChem CID 167337364) has the molecular formula C22H25FN6O2S and a molecular weight of 456.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline
PubChem CID167337364
Molecular FormulaC22H25FN6O2S
Molecular Weight456.55 g/mol
Exact Mass456.17
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline
SMILES[H]/N=C/c1cc(N2CCN(S(=O)(=O)c3cnn(C)c3)C[C@H]2C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C22H25FN6O2S/c1-16-14-28(32(30,31)21-13-25-27(2)15-21)9-10-29(16)20-7-8-22(17(11-20)12-24)26-19-5-3-18(23)4-6-19/h3-8,11-13,15-16,24,26H,9-10,14H2,1-2H3/b24-12+/t16-/m1/s1
InChIKeyVIVWHLGQJISPBL-UPVZUOOXSA-N
XLogP3.20
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-Tert-Butylbenzyl)-1,5-Dimethyl-1,5-Dihydropyrazolo[4,3-C][2,1]benzothiazin-8-Amine 4,4-Dioxide
CID 70698427
1-ethyl-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1510182
1-ethyl-N-(5-fluoro-2-methylphenyl)-1H-pyrazole-4-sulfonamide
CID 1510184
(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-(3-pyrazol-1-ylphenyl)sulfonylpiperazine
CID 24906240
N-(2,3-Dimethylphenyl)-4-(1H-pyrazol-1-YL)benzene-1-sulfonamide
CID 16022076
N~1~-(4-fluoro-2-methylphenyl)-4-(1H-pyrazol-1-yl)-1-benzenesulfonamide
CID 16022103
N-[(4-fluorophenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine
CID 71567146
1-ethyl-N-(2-fluoro-5-methylphenyl)pyrazole-4-sulfonamide
CID 6470601
N-(2-methylphenyl)-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide
CID 20914788
US11787780, Example 117
CID 163429989
US11787780, Example 124
CID 163625856
US11787780, Example 127
CID 163625857

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline (CID 167337364) is N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline is [H]/N=C/c1cc(N2CCN(S(=O)(=O)c3cnn(C)c3)C[C@H]2C)ccc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline?
The InChIKey is VIVWHLGQJISPBL-UPVZUOOXSA-N. The full InChI is InChI=1S/C22H25FN6O2S/c1-16-14-28(32(30,31)21-13-25-27(2)15-21)9-10-29(16)20-7-8-22(17(11-20)12-24)26-19-5-3-18(23)4-6-19/h3-8,11-13,15-16,24,26H,9-10,14H2,1-2H3/b24-12+/t16-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline has a molecular weight of 456.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methanimidoyl-4-[(2R)-2-methyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]aniline is sourced from PubChem (CID 167337364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).