2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

C29H23ClF6N6O7S — CID 73330469

About 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile (PubChem CID 73330469) has the molecular formula C29H23ClF6N6O7S and a molecular weight of 749.05 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
• PubChem CID: 73330469
• Molecular Formula: C29H23ClF6N6O7S
• Molecular Weight: 749.05 g/mol
• Exact Mass: 748.09
• IUPAC Name: 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
• SMILES: CC(C)N(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2
• InChI: InChI=1S/C17H17ClF4N4O5S.C12H6F2N2O2/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29;13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h5-8H,1-4H3,(H,23,28);1-3,5-6,16H
• InChIKey: XDHFNVBOKSIBAT-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 168.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.05
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?

The IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile (CID 73330469) is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?

The canonical SMILES for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile is CC(C)N(C)S(=O)(=O)NC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2.

What is the InChIKey of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?

The InChIKey is XDHFNVBOKSIBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N4O5S.C12H6F2N2O2/c1-8(2)25(4)32(30,31)23-15(28)9-5-12(11(19)6-10(9)18)26-14(27)7-13(17(20,21)22)24(3)16(26)29;13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h5-8H,1-4H3,(H,23,28);1-3,5-6,16H.

What are the key properties of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile?

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile has a molecular weight of 749.05 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-[methyl(propan-2-yl)sulfamoyl]benzamide;4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 73330469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).