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

C32H38FN3O4S2 — CID 67302331

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

N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide (PubChem CID 67302331) has the molecular formula C32H38FN3O4S2 and a molecular weight of 611.80 g/mol. Its IUPAC name is N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[4-(2-methylbutan-2-yl)phenyl]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-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 67302331
• Molecular Formula: C32H38FN3O4S2
• Molecular Weight: 611.80 g/mol
• Exact Mass: 611.23
• IUPAC Name: N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CN(C(=O)c4cccs4)c4ccc(N5CCOCC5)c(F)c4)C3C2)cc1
• InChI: InChI=1S/C32H38FN3O4S2/c1-4-32(2,3)22-7-10-24(11-8-22)42(38,39)35-19-25-26(20-35)27(25)21-36(31(37)30-6-5-17-41-30)23-9-12-29(28(33)18-23)34-13-15-40-16-14-34/h5-12,17-18,25-27H,4,13-16,19-21H2,1-3H3
• InChIKey: NEVFLHRISPAWDT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.80
LogP ≤ 5	5.62
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-(2-methylbutan-2-yl)phenyl]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-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide (CID 67302331) is N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[4-(2-methylbutan-2-yl)phenyl]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-(2-methylbutan-2-yl)phenyl]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-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide is CCC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CN(C(=O)c4cccs4)c4ccc(N5CCOCC5)c(F)c4)C3C2)cc1.

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

The InChIKey is NEVFLHRISPAWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O4S2/c1-4-32(2,3)22-7-10-24(11-8-22)42(38,39)35-19-25-26(20-35)27(25)21-36(31(37)30-6-5-17-41-30)23-9-12-29(28(33)18-23)34-13-15-40-16-14-34/h5-12,17-18,25-27H,4,13-16,19-21H2,1-3H3.

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

N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide has a molecular weight of 611.80 g/mol, XLogP of 5.62, 9 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-(2-methylbutan-2-yl)phenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 67302331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).