[amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

C27H27F3N6O8S2 — CID 10770844

About [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

[amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (PubChem CID 10770844) has the molecular formula C27H27F3N6O8S2 and a molecular weight of 684.68 g/mol. Its IUPAC name is [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
• PubChem CID: 10770844
• Molecular Formula: C27H27F3N6O8S2
• Molecular Weight: 684.68 g/mol
• Exact Mass: 684.13
• IUPAC Name: [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
• SMILES: CCS(=O)(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(N)=[NH2+])c2)=NO1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H26N6O6S2.C2HF3O2/c1-2-38(33,34)15-25(13-20(31-37-25)16-6-5-7-17(12-16)23(26)27)24(32)30-22-11-10-18(14-29-22)19-8-3-4-9-21(19)39(28,35)36;3-2(4,5)1(6)7/h3-12,14H,2,13,15H2,1H3,(H3,26,27)(H2,28,35,36)(H,29,30,32);(H,6,7)
• InChIKey: BZIYVZRNNQOQKZ-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 249.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.68
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (CID 10770844) is [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is CCS(=O)(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(N)=[NH2+])c2)=NO1.O=C([O-])C(F)(F)F.

What is the InChIKey of [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The InChIKey is BZIYVZRNNQOQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O6S2.C2HF3O2/c1-2-38(33,34)15-25(13-20(31-37-25)16-6-5-7-17(12-16)23(26)27)24(32)30-22-11-10-18(14-29-22)19-8-3-4-9-21(19)39(28,35)36;3-2(4,5)1(6)7/h3-12,14H,2,13,15H2,1H3,(H3,26,27)(H2,28,35,36)(H,29,30,32);(H,6,7).

What are the key properties of [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

[amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate has a molecular weight of 684.68 g/mol, XLogP of -0.90, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[3-[5-(ethylsulfonylmethyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-3-yl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10770844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).