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

C30H31F2N3O6S2 — CID 121348667

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

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 121348667) has the molecular formula C30H31F2N3O6S2 and a molecular weight of 631.72 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 121348667
• Molecular Formula: C30H31F2N3O6S2
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.16
• IUPAC Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1[C@H]1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1
• InChI: InChI=1S/C30H31F2N3O6S2/c1-3-42(37,38)34-26-16-27-25(28(30(36)33-2)29(41-27)20-9-11-22(31)12-10-20)15-24(26)21-7-5-13-35(17-21)43(39,40)18-19-6-4-8-23(32)14-19/h4,6,8-12,14-16,21,34H,3,5,7,13,17-18H2,1-2H3,(H,33,36)/t21-/m0/s1
• InChIKey: CAIAIBYPBUTTHQ-NRFANRHFSA-N
• XLogP: 5.21
• TPSA: 125.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide (CID 121348667) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1[C@H]1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1.

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

The InChIKey is CAIAIBYPBUTTHQ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H31F2N3O6S2/c1-3-42(37,38)34-26-16-27-25(28(30(36)33-2)29(41-27)20-9-11-22(31)12-10-20)15-24(26)21-7-5-13-35(17-21)43(39,40)18-19-6-4-8-23(32)14-19/h4,6,8-12,14-16,21,34H,3,5,7,13,17-18H2,1-2H3,(H,33,36)/t21-/m0/s1.

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

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 631.72 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[(3R)-1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121348667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).