2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C26H28FN3O6S2 — CID 123938921

About 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123938921) has the molecular formula C26H28FN3O6S2 and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123938921
• Molecular Formula: C26H28FN3O6S2
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.14
• IUPAC Name: 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(C2=CC=C(F)CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CNS(C)(=O)=O)cc3)cc12
• InChI: InChI=1S/C26H28FN3O6S2/c1-28-26(31)24-21-13-20(17-7-5-16(6-8-17)15-29-37(3,32)33)22(30(2)38(4,34)35)14-23(21)36-25(24)18-9-11-19(27)12-10-18/h5-9,11,13-14,29H,10,12,15H2,1-4H3,(H,28,31)
• InChIKey: ZNIBNBGVHPOIOV-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 125.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123938921) is 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2=CC=C(F)CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc(CNS(C)(=O)=O)cc3)cc12.

What is the InChIKey of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is ZNIBNBGVHPOIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6S2/c1-28-26(31)24-21-13-20(17-7-5-16(6-8-17)15-29-37(3,32)33)22(30(2)38(4,34)35)14-23(21)36-25(24)18-9-11-19(27)12-10-18/h5-9,11,13-14,29H,10,12,15H2,1-4H3,(H,28,31).

What are the key properties of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 561.66 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-[4-(methanesulfonamidomethyl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123938921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).