N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide

C29H21F3N4O4S — CID 22596390

IUPACN-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2ONc2nccc3ccccc23)cc1
InChIInChI=1S/C29H21F3N4O4S/c30-29(31,32)21-13-14-25(40-36-27-23-7-2-1-5-18(23)15-16-34-27)24(17-21)35-28(37)20-11-9-19(10-12-20)22-6-3-4-8-26(22)41(33,38)39/h1-17H,(H,34,36)(H,35,37)(H2,33,38,39)
InChIKeySUXBVRBNQXHZIB-UHFFFAOYSA-N
MW578.57 g/mol
LogP6.23
Rot. Bonds7

About N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide

N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 22596390) has the molecular formula C29H21F3N4O4S and a molecular weight of 578.57 g/mol. Its IUPAC name is N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID22596390
Molecular FormulaC29H21F3N4O4S
Molecular Weight578.57 g/mol
Exact Mass578.12
IUPAC NameN-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2ONc2nccc3ccccc23)cc1
InChIInChI=1S/C29H21F3N4O4S/c30-29(31,32)21-13-14-25(40-36-27-23-7-2-1-5-18(23)15-16-34-27)24(17-21)35-28(37)20-11-9-19(10-12-20)22-6-3-4-8-26(22)41(33,38)39/h1-17H,(H,34,36)(H,35,37)(H2,33,38,39)
InChIKeySUXBVRBNQXHZIB-UHFFFAOYSA-N
XLogP6.23
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide (CID 22596390) is N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide is NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2ONc2nccc3ccccc23)cc1.
What is the InChIKey of N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is SUXBVRBNQXHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O4S/c30-29(31,32)21-13-14-25(40-36-27-23-7-2-1-5-18(23)15-16-34-27)24(17-21)35-28(37)20-11-9-19(10-12-20)22-6-3-4-8-26(22)41(33,38)39/h1-17H,(H,34,36)(H,35,37)(H2,33,38,39).
What are the key properties of N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide?
N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 578.57 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(isoquinolin-1-ylamino)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 22596390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).