1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide

C24H19F3N4O4S — CID 134561900

About 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide

1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 134561900) has the molecular formula C24H19F3N4O4S and a molecular weight of 516.50 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 134561900
• Molecular Formula: C24H19F3N4O4S
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.11
• IUPAC Name: 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)C1(NS(=O)(=O)c2cc3ccccc3o2)CC1
• InChI: InChI=1S/C24H19F3N4O4S/c25-24(26,27)17-7-5-15(6-8-17)19-12-18(29-14-30-19)13-28-22(32)23(9-10-23)31-36(33,34)21-11-16-3-1-2-4-20(16)35-21/h1-8,11-12,14,31H,9-10,13H2,(H,28,32)
• InChIKey: QBWURZYGWXVHTO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 114.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide (CID 134561900) is 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)C1(NS(=O)(=O)c2cc3ccccc3o2)CC1.

What is the InChIKey of 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide?

The InChIKey is QBWURZYGWXVHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4S/c25-24(26,27)17-7-5-15(6-8-17)19-12-18(29-14-30-19)13-28-22(32)23(9-10-23)31-36(33,34)21-11-16-3-1-2-4-20(16)35-21/h1-8,11-12,14,31H,9-10,13H2,(H,28,32).

What are the key properties of 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide?

1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134561900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).