N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide

C25H29ClN2O4S — CID 53105127

About N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide

N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (PubChem CID 53105127) has the molecular formula C25H29ClN2O4S and a molecular weight of 489.04 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
• PubChem CID: 53105127
• Molecular Formula: C25H29ClN2O4S
• Molecular Weight: 489.04 g/mol
• Exact Mass: 488.15
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
• SMILES: Cc1cc2c(C)c(C(=O)N3CCCCC3)oc2c(S(=O)(=O)NCCc2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C25H29ClN2O4S/c1-16-15-21-18(3)22(25(29)28-13-5-4-6-14-28)32-23(21)24(17(16)2)33(30,31)27-12-11-19-7-9-20(26)10-8-19/h7-10,15,27H,4-6,11-14H2,1-3H3
• InChIKey: XVCVNFGMCITABZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.04
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide (CID 53105127) is N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is Cc1cc2c(C)c(C(=O)N3CCCCC3)oc2c(S(=O)(=O)NCCc2ccc(Cl)cc2)c1C.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?

The InChIKey is XVCVNFGMCITABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O4S/c1-16-15-21-18(3)22(25(29)28-13-5-4-6-14-28)32-23(21)24(17(16)2)33(30,31)27-12-11-19-7-9-20(26)10-8-19/h7-10,15,27H,4-6,11-14H2,1-3H3.

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide?

N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide has a molecular weight of 489.04 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).