5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C32H33FN4O6S2 — CID 121356427

About 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 121356427) has the molecular formula C32H33FN4O6S2 and a molecular weight of 652.77 g/mol. Its IUPAC name is 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 121356427
• Molecular Formula: C32H33FN4O6S2
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.18
• IUPAC Name: 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(S(=O)(=O)c4cc5cccc(F)c5[nH]4)C3)cc12
• InChI: InChI=1S/C32H33FN4O6S2/c1-19-10-12-20(13-11-19)31-29(32(38)34-2)24-16-23(26(17-27(24)43-31)36(3)44(4,39)40)22-8-6-14-37(18-22)45(41,42)28-15-21-7-5-9-25(33)30(21)35-28/h5,7,9-13,15-17,22,35H,6,8,14,18H2,1-4H3,(H,34,38)/t22-/m1/s1
• InChIKey: VAOOUDJDAJMAMF-JOCHJYFZSA-N
• XLogP: 5.35
• TPSA: 132.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 121356427) is 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@@H]3CCCN(S(=O)(=O)c4cc5cccc(F)c5[nH]4)C3)cc12.

What is the InChIKey of 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is VAOOUDJDAJMAMF-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H33FN4O6S2/c1-19-10-12-20(13-11-19)31-29(32(38)34-2)24-16-23(26(17-27(24)43-31)36(3)44(4,39)40)22-8-6-14-37(18-22)45(41,42)28-15-21-7-5-9-25(33)30(21)35-28/h5,7,9-13,15-17,22,35H,6,8,14,18H2,1-4H3,(H,34,38)/t22-/m1/s1.

What are the key properties of 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 652.77 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[(7-fluoro-1H-indol-2-yl)sulfonyl]piperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121356427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).