4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

C27H29F2N3O5S — CID 170345893

About 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (PubChem CID 170345893) has the molecular formula C27H29F2N3O5S and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
• PubChem CID: 170345893
• Molecular Formula: C27H29F2N3O5S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.18
• IUPAC Name: 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
• SMILES: CC(C)C(=O)N1C(C)CN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1cc(F)c(-c2ccco2)c(F)c1
• InChI: InChI=1S/C27H29F2N3O5S/c1-17(2)27(34)32-18(3)15-31(38(35,36)20-8-5-4-6-9-20)16-23(32)26(33)30-14-19-12-21(28)25(22(29)13-19)24-10-7-11-37-24/h4-13,17-18,23H,14-16H2,1-3H3,(H,30,33)
• InChIKey: YFUDEOIIXHRFPV-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?

The IUPAC name of 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (CID 170345893) is 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.

What is the SMILES notation for 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?

The canonical SMILES for 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is CC(C)C(=O)N1C(C)CN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1cc(F)c(-c2ccco2)c(F)c1.

What is the InChIKey of 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?

The InChIKey is YFUDEOIIXHRFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5S/c1-17(2)27(34)32-18(3)15-31(38(35,36)20-8-5-4-6-9-20)16-23(32)26(33)30-14-19-12-21(28)25(22(29)13-19)24-10-7-11-37-24/h4-13,17-18,23H,14-16H2,1-3H3,(H,30,33).

What are the key properties of 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?

4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 170345893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).