N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide

C17H17BF3N3O5S — CID 87296786

IUPACN-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide
SMILESNc1cccc(CC(NC(=O)C(F)(F)F)S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C17H17BF3N3O5S/c19-17(20,21)16(25)23-15(7-10-2-1-3-12(22)6-10)30(27,28)24-13-5-4-11-9-29-18(26)14(11)8-13/h1-6,8,15,24,26H,7,9,22H2,(H,23,25)
InChIKeyPADXSZGFWXVPKE-UHFFFAOYSA-N
MW443.21 g/mol
LogP0.48
Rot. Bonds6

About N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide

N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 87296786) has the molecular formula C17H17BF3N3O5S and a molecular weight of 443.21 g/mol. Its IUPAC name is N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID87296786
Molecular FormulaC17H17BF3N3O5S
Molecular Weight443.21 g/mol
Exact Mass443.09
IUPAC NameN-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide
SMILESNc1cccc(CC(NC(=O)C(F)(F)F)S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c1
InChIInChI=1S/C17H17BF3N3O5S/c19-17(20,21)16(25)23-15(7-10-2-1-3-12(22)6-10)30(27,28)24-13-5-4-11-9-29-18(26)14(11)8-13/h1-6,8,15,24,26H,7,9,22H2,(H,23,25)
InChIKeyPADXSZGFWXVPKE-UHFFFAOYSA-N
XLogP0.48
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide (CID 87296786) is N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide is Nc1cccc(CC(NC(=O)C(F)(F)F)S(=O)(=O)Nc2ccc3c(c2)B(O)OC3)c1.
What is the InChIKey of N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is PADXSZGFWXVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BF3N3O5S/c19-17(20,21)16(25)23-15(7-10-2-1-3-12(22)6-10)30(27,28)24-13-5-4-11-9-29-18(26)14(11)8-13/h1-6,8,15,24,26H,7,9,22H2,(H,23,25).
What are the key properties of N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide?
N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 443.21 g/mol, XLogP of 0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenyl)-1-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfamoyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87296786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).