5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H30FN3O7S2 — CID 87055973

About 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87055973) has the molecular formula C31H30FN3O7S2 and a molecular weight of 639.73 g/mol. Its IUPAC name is 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 87055973
• Molecular Formula: C31H30FN3O7S2
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.15
• IUPAC Name: 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(S(=O)(=O)c4cc5ccccc5o4)C3)cc12
• InChI: InChI=1S/C31H30FN3O7S2/c1-33-31(36)29-24-16-23(21-8-6-14-35(18-21)44(39,40)28-15-20-7-4-5-9-26(20)41-28)25(34(2)43(3,37)38)17-27(24)42-30(29)19-10-12-22(32)13-11-19/h4-5,7,9-13,15-17,21H,6,8,14,18H2,1-3H3,(H,33,36)/t21-/m0/s1
• InChIKey: ZINCAHMQNHJTSL-NRFANRHFSA-N
• XLogP: 5.31
• TPSA: 130.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87055973) is 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(S(=O)(=O)c4cc5ccccc5o4)C3)cc12.

What is the InChIKey of 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is ZINCAHMQNHJTSL-NRFANRHFSA-N. The full InChI is InChI=1S/C31H30FN3O7S2/c1-33-31(36)29-24-16-23(21-8-6-14-35(18-21)44(39,40)28-15-20-7-4-5-9-26(20)41-28)25(34(2)43(3,37)38)17-27(24)42-30(29)19-10-12-22(32)13-11-19/h4-5,7,9-13,15-17,21H,6,8,14,18H2,1-3H3,(H,33,36)/t21-/m0/s1.

What are the key properties of 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 639.73 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-(1-benzofuran-2-ylsulfonyl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87055973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).