N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide

C24H21Cl2F2N5O7S — CID 160911071

About N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide

N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide (PubChem CID 160911071) has the molecular formula C24H21Cl2F2N5O7S and a molecular weight of 632.43 g/mol. Its IUPAC name is N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide
• PubChem CID: 160911071
• Molecular Formula: C24H21Cl2F2N5O7S
• Molecular Weight: 632.43 g/mol
• Exact Mass: 631.05
• IUPAC Name: N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide
• SMILES: O=C(NC1CC(NS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ccc2O)C1)C1CC1
• InChI: InChI=1S/C24H21Cl2F2N5O7S/c25-15-7-13(33-24(37)30-23(36)19(31-33)21(27)28)8-16(26)20(15)40-14-3-4-17(34)18(9-14)41(38,39)32-12-5-11(6-12)29-22(35)10-1-2-10/h3-4,7-12,21,32,34H,1-2,5-6H2,(H,29,35)(H,30,36,37)
• InChIKey: SQUCALVAXHNSDT-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 172.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.43
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide (CID 160911071) is N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide is O=C(NC1CC(NS(=O)(=O)c2cc(Oc3c(Cl)cc(-n4nc(C(F)F)c(=O)[nH]c4=O)cc3Cl)ccc2O)C1)C1CC1.

What is the InChIKey of N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide?

The InChIKey is SQUCALVAXHNSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F2N5O7S/c25-15-7-13(33-24(37)30-23(36)19(31-33)21(27)28)8-16(26)20(15)40-14-3-4-17(34)18(9-14)41(38,39)32-12-5-11(6-12)29-22(35)10-1-2-10/h3-4,7-12,21,32,34H,1-2,5-6H2,(H,29,35)(H,30,36,37).

What are the key properties of N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide?

N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide has a molecular weight of 632.43 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide is sourced from PubChem (CID 160911071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).