N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide

C30H38FN3O4S — CID 42723991

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide (PubChem CID 42723991) has the molecular formula C30H38FN3O4S and a molecular weight of 555.72 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
• PubChem CID: 42723991
• Molecular Formula: C30H38FN3O4S
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.26
• IUPAC Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
• SMILES: COc1ccc(S(=O)(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C30H38FN3O4S/c1-30(2)24-7-4-23(28(30)20-24)21-33(29(35)22-5-8-25(31)9-6-22)17-14-32-15-18-34(19-16-32)39(36,37)27-12-10-26(38-3)11-13-27/h4-6,8-13,24,28H,7,14-21H2,1-3H3
• InChIKey: XSWYTYZUQHEDAV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?

The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide (CID 42723991) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?

The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide is COc1ccc(S(=O)(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)c3ccc(F)cc3)CC2)cc1.

What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?

The InChIKey is XSWYTYZUQHEDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O4S/c1-30(2)24-7-4-23(28(30)20-24)21-33(29(35)22-5-8-25(31)9-6-22)17-14-32-15-18-34(19-16-32)39(36,37)27-12-10-26(38-3)11-13-27/h4-6,8-13,24,28H,7,14-21H2,1-3H3.

What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide?

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide has a molecular weight of 555.72 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42723991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).