6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide

C27H29ClN4O5S — CID 146613776

About 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide

6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 146613776) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide
• PubChem CID: 146613776
• Molecular Formula: C27H29ClN4O5S
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.15
• IUPAC Name: 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide
• SMILES: CN(C)S(=O)(=O)c1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(Nc2ccc3oc(CO)cc3c2)c1
• InChI: InChI=1S/C27H29ClN4O5S/c1-31(2)38(34,35)24-15-25(30-20-5-8-26-18(13-20)14-23(17-33)37-26)27(29-16-24)32-11-9-22(10-12-32)36-21-6-3-19(28)4-7-21/h3-8,13-16,22,30,33H,9-12,17H2,1-2H3
• InChIKey: QWAGOKZHLUQUHK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 108.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide?

The IUPAC name of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide (CID 146613776) is 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide.

What is the SMILES notation for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide?

The canonical SMILES for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide is CN(C)S(=O)(=O)c1cnc(N2CCC(Oc3ccc(Cl)cc3)CC2)c(Nc2ccc3oc(CO)cc3c2)c1.

What is the InChIKey of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide?

The InChIKey is QWAGOKZHLUQUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-31(2)38(34,35)24-15-25(30-20-5-8-26-18(13-20)14-23(17-33)37-26)27(29-16-24)32-11-9-22(10-12-32)36-21-6-3-19(28)4-7-21/h3-8,13-16,22,30,33H,9-12,17H2,1-2H3.

What are the key properties of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide?

6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 557.07 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]amino]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 146613776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).