N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide

C23H22Cl2F2N6O5S — CID 89210173

About N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide

N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide (PubChem CID 89210173) has the molecular formula C23H22Cl2F2N6O5S and a molecular weight of 603.44 g/mol. Its IUPAC name is N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
• PubChem CID: 89210173
• Molecular Formula: C23H22Cl2F2N6O5S
• Molecular Weight: 603.44 g/mol
• Exact Mass: 602.07
• IUPAC Name: N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
• SMILES: [H]N=S(C)(=O)CC(C)(C)NC(=O)c1c(NC(=O)c2cc(C)nn2-c2ncccc2Cl)c(Cl)cc2c1OC(F)(F)O2
• InChI: InChI=1S/C23H22Cl2F2N6O5S/c1-11-8-14(33(32-11)19-12(24)6-5-7-29-19)20(34)30-17-13(25)9-15-18(38-23(26,27)37-15)16(17)21(35)31-22(2,3)10-39(4,28)36/h5-9,28H,10H2,1-4H3,(H,30,34)(H,31,35)
• InChIKey: BKZQDQUJQFGRNS-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 148.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.44
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide (CID 89210173) is N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide is [H]N=S(C)(=O)CC(C)(C)NC(=O)c1c(NC(=O)c2cc(C)nn2-c2ncccc2Cl)c(Cl)cc2c1OC(F)(F)O2.

What is the InChIKey of N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide?

The InChIKey is BKZQDQUJQFGRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N6O5S/c1-11-8-14(33(32-11)19-12(24)6-5-7-29-19)20(34)30-17-13(25)9-15-18(38-23(26,27)37-15)16(17)21(35)31-22(2,3)10-39(4,28)36/h5-9,28H,10H2,1-4H3,(H,30,34)(H,31,35).

What are the key properties of N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide?

N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 603.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 89210173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).