N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline

C26H31FN6O2S — CID 168812778

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cccnn3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H31FN6O2S/c1-18(2)16-32-11-12-33(36(34,35)26-5-4-10-29-31-26)17-25(32)23-14-20(15-28)24(13-19(23)3)30-22-8-6-21(27)7-9-22/h4-10,13-15,18,25,28,30H,11-12,16-17H2,1-3H3/b28-15+/t25-/m1/s1
InChIKeyRUBILWCZRXLLJA-HIWKEIFESA-N
MW510.64 g/mol
LogP4.37
Rot. Bonds8

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline (PubChem CID 168812778) has the molecular formula C26H31FN6O2S and a molecular weight of 510.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline
PubChem CID168812778
Molecular FormulaC26H31FN6O2S
Molecular Weight510.64 g/mol
Exact Mass510.22
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline
SMILES[H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cccnn3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H31FN6O2S/c1-18(2)16-32-11-12-33(36(34,35)26-5-4-10-29-31-26)17-25(32)23-14-20(15-28)24(13-19(23)3)30-22-8-6-21(27)7-9-22/h4-10,13-15,18,25,28,30H,11-12,16-17H2,1-3H3/b28-15+/t25-/m1/s1
InChIKeyRUBILWCZRXLLJA-HIWKEIFESA-N
XLogP4.37
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.37
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-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline
CID 167337340
4-[4-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 167337379
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazin-2-yl]aniline
CID 168812734
4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812743
4-[(2S)-4-(2,5-dimethyltriazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812752
4-[(2R)-1-[(3,3-dimethylcyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812754
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(4-methyl-3-pyridinyl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
CID 168812756
5-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]sulfonylpyridine-2-carbonitrile
CID 168812757
4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812774
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
CID 168812776
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-2-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline
CID 168812781
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2R)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazin-2-yl]aniline
CID 168812782

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline (CID 168812778) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline is [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cccnn3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline?
The InChIKey is RUBILWCZRXLLJA-HIWKEIFESA-N. The full InChI is InChI=1S/C26H31FN6O2S/c1-18(2)16-32-11-12-33(36(34,35)26-5-4-10-29-31-26)17-25(32)23-14-20(15-28)24(13-19(23)3)30-22-8-6-21(27)7-9-22/h4-10,13-15,18,25,28,30H,11-12,16-17H2,1-3H3/b28-15+/t25-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline has a molecular weight of 510.64 g/mol, XLogP of 4.37, 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-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline is sourced from PubChem (CID 168812778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).