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

C28H29ClFN3O4S2 — CID 67303173

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

N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide (PubChem CID 67303173) has the molecular formula C28H29ClFN3O4S2 and a molecular weight of 590.14 g/mol. Its IUPAC name is N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide
• PubChem CID: 67303173
• Molecular Formula: C28H29ClFN3O4S2
• Molecular Weight: 590.14 g/mol
• Exact Mass: 589.13
• IUPAC Name: N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide
• SMILES: O=C(c1cccs1)N(CC1C2CN(S(=O)(=O)Cc3ccc(Cl)cc3)CC12)c1ccc(N2CCOCC2)c(F)c1
• InChI: InChI=1S/C28H29ClFN3O4S2/c29-20-5-3-19(4-6-20)18-39(35,36)32-15-22-23(16-32)24(22)17-33(28(34)27-2-1-13-38-27)21-7-8-26(25(30)14-21)31-9-11-37-12-10-31/h1-8,13-14,22-24H,9-12,15-18H2
• InChIKey: OYFFJUWADREXJA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.14
LogP ≤ 5	4.73
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-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide?

The IUPAC name of N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide (CID 67303173) is N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide is O=C(c1cccs1)N(CC1C2CN(S(=O)(=O)Cc3ccc(Cl)cc3)CC12)c1ccc(N2CCOCC2)c(F)c1.

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

The InChIKey is OYFFJUWADREXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O4S2/c29-20-5-3-19(4-6-20)18-39(35,36)32-15-22-23(16-32)24(22)17-33(28(34)27-2-1-13-38-27)21-7-8-26(25(30)14-21)31-9-11-37-12-10-31/h1-8,13-14,22-24H,9-12,15-18H2.

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

N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide has a molecular weight of 590.14 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(4-chlorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 67303173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).