methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C31H36N4O9S2 — CID 68715855

About methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 68715855) has the molecular formula C31H36N4O9S2 and a molecular weight of 672.78 g/mol. Its IUPAC name is methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• PubChem CID: 68715855
• Molecular Formula: C31H36N4O9S2
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.19
• IUPAC Name: methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• SMILES: COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(NS(C)(=O)=O)c4c3C)cn2)cc1)C(C)OC(C)(C)C
• InChI: InChI=1S/C31H36N4O9S2/c1-18-26-24(34-45(7,38)39)9-8-10-25(26)43-28(18)29(36)33-21-13-16-23(32-17-21)20-11-14-22(15-12-20)46(40,41)35-27(30(37)42-6)19(2)44-31(3,4)5/h8-17,19,27,34-35H,1-7H3,(H,33,36)
• InChIKey: YEJKDTHVOATRAE-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 183.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The IUPAC name of methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 68715855) is methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

What is the SMILES notation for methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The canonical SMILES for methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)C(NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3oc4cccc(NS(C)(=O)=O)c4c3C)cn2)cc1)C(C)OC(C)(C)C.

What is the InChIKey of methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The InChIKey is YEJKDTHVOATRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O9S2/c1-18-26-24(34-45(7,38)39)9-8-10-25(26)43-28(18)29(36)33-21-13-16-23(32-17-21)20-11-14-22(15-12-20)46(40,41)35-27(30(37)42-6)19(2)44-31(3,4)5/h8-17,19,27,34-35H,1-7H3,(H,33,36).

What are the key properties of methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 672.78 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[5-[[4-(methanesulfonamido)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 68715855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).