N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline

C26H33FN6O2S — CID 168812782

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)c3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H33FN6O2S/c1-18(2)15-32-9-10-33(36(34,35)23-14-29-31(4)16-23)17-26(32)24-12-20(13-28)25(11-19(24)3)30-22-7-5-21(27)6-8-22/h5-8,11-14,16,18,26,28,30H,9-10,15,17H2,1-4H3/b28-13+/t26-/m0/s1
InChIKeyDQLKBTFRJHKNEP-NXJFQIQSSA-N
MW512.66 g/mol
LogP4.31
Rot. Bonds8

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline (PubChem CID 168812782) has the molecular formula C26H33FN6O2S and a molecular weight of 512.66 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline
PubChem CID168812782
Molecular FormulaC26H33FN6O2S
Molecular Weight512.66 g/mol
Exact Mass512.24
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)c3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H33FN6O2S/c1-18(2)15-32-9-10-33(36(34,35)23-14-29-31(4)16-23)17-26(32)24-12-20(13-28)25(11-19(24)3)30-22-7-5-21(27)6-8-22/h5-8,11-14,16,18,26,28,30H,9-10,15,17H2,1-4H3/b28-13+/t26-/m0/s1
InChIKeyDQLKBTFRJHKNEP-NXJFQIQSSA-N
XLogP4.31
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline 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-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline (CID 168812782) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)c3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline?
The InChIKey is DQLKBTFRJHKNEP-NXJFQIQSSA-N. The full InChI is InChI=1S/C26H33FN6O2S/c1-18(2)15-32-9-10-33(36(34,35)23-14-29-31(4)16-23)17-26(32)24-12-20(13-28)25(11-19(24)3)30-22-7-5-21(27)6-8-22/h5-8,11-14,16,18,26,28,30H,9-10,15,17H2,1-4H3/b28-13+/t26-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline has a molecular weight of 512.66 g/mol, XLogP of 4.31, 8 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-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline is sourced from PubChem (CID 168812782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).