3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline

C27H36FN3O3S — CID 69037810

About 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline

3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline (PubChem CID 69037810) has the molecular formula C27H36FN3O3S and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline.

Molecular Properties

• Compound Name: 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
• PubChem CID: 69037810
• Molecular Formula: C27H36FN3O3S
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.25
• IUPAC Name: 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
• SMILES: CCC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CNc4ccc(N5CCOCC5)c(F)c4)C3C2)cc1
• InChI: InChI=1S/C27H36FN3O3S/c1-4-27(2,3)19-5-8-21(9-6-19)35(32,33)31-17-23-22(24(23)18-31)16-29-20-7-10-26(25(28)15-20)30-11-13-34-14-12-30/h5-10,15,22-24,29H,4,11-14,16-18H2,1-3H3
• InChIKey: DNBNPZDFXHPWBC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?

The IUPAC name of 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline (CID 69037810) is 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline.

What is the SMILES notation for 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?

The canonical SMILES for 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline is CCC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CNc4ccc(N5CCOCC5)c(F)c4)C3C2)cc1.

What is the InChIKey of 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?

The InChIKey is DNBNPZDFXHPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3S/c1-4-27(2,3)19-5-8-21(9-6-19)35(32,33)31-17-23-22(24(23)18-31)16-29-20-7-10-26(25(28)15-20)30-11-13-34-14-12-30/h5-10,15,22-24,29H,4,11-14,16-18H2,1-3H3.

What are the key properties of 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline?

3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline has a molecular weight of 501.67 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline is sourced from PubChem (CID 69037810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).