5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide

C24H23F4N5O3S — CID 170230658

About 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide

5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide (PubChem CID 170230658) has the molecular formula C24H23F4N5O3S and a molecular weight of 537.54 g/mol. Its IUPAC name is 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide.

Molecular Properties

• Compound Name: 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
• PubChem CID: 170230658
• Molecular Formula: C24H23F4N5O3S
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.15
• IUPAC Name: 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
• SMILES: C=C(CC)NS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C)cc3F)c(F)c2F)c1F
• InChI: InChI=1S/C24H23F4N5O3S/c1-4-13(3)32-37(35,36)33-24-20(27)14(7-8-30-24)10-15-11-16(23(29)34)22(21(28)19(15)26)31-18-6-5-12(2)9-17(18)25/h5-9,11,31-32H,3-4,10H2,1-2H3,(H2,29,34)(H,30,33)
• InChIKey: CBKJZQWUBXLFME-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 126.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?

The IUPAC name of 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide (CID 170230658) is 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide.

What is the SMILES notation for 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?

The canonical SMILES for 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide is C=C(CC)NS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(C)cc3F)c(F)c2F)c1F.

What is the InChIKey of 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?

The InChIKey is CBKJZQWUBXLFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O3S/c1-4-13(3)32-37(35,36)33-24-20(27)14(7-8-30-24)10-15-11-16(23(29)34)22(21(28)19(15)26)31-18-6-5-12(2)9-17(18)25/h5-9,11,31-32H,3-4,10H2,1-2H3,(H2,29,34)(H,30,33).

What are the key properties of 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?

5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide has a molecular weight of 537.54 g/mol, XLogP of 4.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide is sourced from PubChem (CID 170230658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).