N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide

C22H17ClF3N5O5S2 — CID 139895877

About N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide

N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 139895877) has the molecular formula C22H17ClF3N5O5S2 and a molecular weight of 587.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide
• PubChem CID: 139895877
• Molecular Formula: C22H17ClF3N5O5S2
• Molecular Weight: 587.99 g/mol
• Exact Mass: 587.03
• IUPAC Name: N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)NS(=O)(=O)NCCc4ccc(Cl)cc4)c3c2)c1=O
• InChI: InChI=1S/C22H17ClF3N5O5S2/c1-30-17(22(24,25)26)11-18(32)31(21(30)34)14-6-7-16-15(10-14)19(28-37-16)20(33)29-38(35,36)27-9-8-12-2-4-13(23)5-3-12/h2-7,10-11,27H,8-9H2,1H3,(H,29,33)
• InChIKey: FSRSHXJSCVCCGN-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.99
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide (CID 139895877) is N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(C(=O)NS(=O)(=O)NCCc4ccc(Cl)cc4)c3c2)c1=O.

What is the InChIKey of N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide?

The InChIKey is FSRSHXJSCVCCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O5S2/c1-30-17(22(24,25)26)11-18(32)31(21(30)34)14-6-7-16-15(10-14)19(28-37-16)20(33)29-38(35,36)27-9-8-12-2-4-13(23)5-3-12/h2-7,10-11,27H,8-9H2,1H3,(H,29,33).

What are the key properties of N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide?

N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 587.99 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethylsulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 139895877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).