4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

C26H35FN4O2S — CID 168812981

IUPAC4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)C3CCC3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H35FN4O2S/c1-18(2)16-30-11-12-31(34(32,33)23-5-4-6-23)17-26(30)24-14-20(15-28)25(13-19(24)3)29-22-9-7-21(27)8-10-22/h7-10,13-15,18,23,26,28-29H,4-6,11-12,16-17H2,1-3H3/b28-15+/t26-/m0/s1
InChIKeyPQLKMQXSAVHKBP-CMCQIJKVSA-N
MW486.66 g/mol
LogP5.07
Rot. Bonds8

About 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 168812981) has the molecular formula C26H35FN4O2S and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

Molecular Properties

Compound Name4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
PubChem CID168812981
Molecular FormulaC26H35FN4O2S
Molecular Weight486.66 g/mol
Exact Mass486.25
IUPAC Name4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)C3CCC3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H35FN4O2S/c1-18(2)16-30-11-12-31(34(32,33)23-5-4-6-23)17-26(30)24-14-20(15-28)25(13-19(24)3)29-22-9-7-21(27)8-10-22/h7-10,13-15,18,23,26,28-29H,4-6,11-12,16-17H2,1-3H3/b28-15+/t26-/m0/s1
InChIKeyPQLKMQXSAVHKBP-CMCQIJKVSA-N
XLogP5.07
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The IUPAC name of 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 168812981) is 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.
What is the SMILES notation for 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The canonical SMILES for 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)C3CCC3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The InChIKey is PQLKMQXSAVHKBP-CMCQIJKVSA-N. The full InChI is InChI=1S/C26H35FN4O2S/c1-18(2)16-30-11-12-31(34(32,33)23-5-4-6-23)17-26(30)24-14-20(15-28)25(13-19(24)3)29-22-9-7-21(27)8-10-22/h7-10,13-15,18,23,26,28-29H,4-6,11-12,16-17H2,1-3H3/b28-15+/t26-/m0/s1.
What are the key properties of 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 486.66 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168812981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).