N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide

C33H32FN3O4S2 — CID 67302797

About N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide

N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide (PubChem CID 67302797) has the molecular formula C33H32FN3O4S2 and a molecular weight of 617.77 g/mol. Its IUPAC name is N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 67302797
• Molecular Formula: C33H32FN3O4S2
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.18
• IUPAC Name: N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide
• SMILES: O=C(c1cccs1)N(CC1C2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC12)c1ccc(N2CCOCC2)c(F)c1
• InChI: InChI=1S/C33H32FN3O4S2/c34-30-19-25(10-13-31(30)35-14-16-41-17-15-35)37(33(38)32-7-4-18-42-32)22-29-27-20-36(21-28(27)29)43(39,40)26-11-8-24(9-12-26)23-5-2-1-3-6-23/h1-13,18-19,27-29H,14-17,20-22H2
• InChIKey: BIYCDDNXMVIQDS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide (CID 67302797) is N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide is O=C(c1cccs1)N(CC1C2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC12)c1ccc(N2CCOCC2)c(F)c1.

What is the InChIKey of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide?

The InChIKey is BIYCDDNXMVIQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4S2/c34-30-19-25(10-13-31(30)35-14-16-41-17-15-35)37(33(38)32-7-4-18-42-32)22-29-27-20-36(21-28(27)29)43(39,40)26-11-8-24(9-12-26)23-5-2-1-3-6-23/h1-13,18-19,27-29H,14-17,20-22H2.

What are the key properties of N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide?

N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide has a molecular weight of 617.77 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-(4-phenylphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 67302797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).