2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide

C24H27F2N5O5S — CID 164573684

About 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide

2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide (PubChem CID 164573684) has the molecular formula C24H27F2N5O5S and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide
• PubChem CID: 164573684
• Molecular Formula: C24H27F2N5O5S
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.17
• IUPAC Name: 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide
• SMILES: CN(CC(=O)Nc1ccc2c(c1)OCCN2C1CCOCC1)S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12
• InChI: InChI=1S/C24H27F2N5O5S/c1-30(37(33,34)21-11-15(24(25)26)10-16-13-27-29-23(16)21)14-22(32)28-17-2-3-19-20(12-17)36-9-6-31(19)18-4-7-35-8-5-18/h2-3,10-13,18,24H,4-9,14H2,1H3,(H,27,29)(H,28,32)
• InChIKey: OHVCYXIANIWUCI-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide?

The IUPAC name of 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide (CID 164573684) is 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide.

What is the SMILES notation for 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide?

The canonical SMILES for 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide is CN(CC(=O)Nc1ccc2c(c1)OCCN2C1CCOCC1)S(=O)(=O)c1cc(C(F)F)cc2cn[nH]c12.

What is the InChIKey of 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide?

The InChIKey is OHVCYXIANIWUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O5S/c1-30(37(33,34)21-11-15(24(25)26)10-16-13-27-29-23(16)21)14-22(32)28-17-2-3-19-20(12-17)36-9-6-31(19)18-4-7-35-8-5-18/h2-3,10-13,18,24H,4-9,14H2,1H3,(H,27,29)(H,28,32).

What are the key properties of 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide?

2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide has a molecular weight of 535.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methylamino]-N-[4-(oxan-4-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]acetamide is sourced from PubChem (CID 164573684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).