N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide

C29H21F3N4O4S — CID 18727924

IUPACN-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNc1nccc2ccc(Oc3ccc(C(F)(F)F)cc3NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C29H21F3N4O4S/c30-29(31,32)20-10-12-25(40-21-11-9-18-13-14-35-27(33)23(18)16-21)24(15-20)36-28(37)19-7-5-17(6-8-19)22-3-1-2-4-26(22)41(34,38)39/h1-16H,(H2,33,35)(H,36,37)(H2,34,38,39)
InChIKeyFMMFHGVZUPFPTH-UHFFFAOYSA-N
MW578.57 g/mol
LogP6.19
Rot. Bonds6

About N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide

N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 18727924) has the molecular formula C29H21F3N4O4S and a molecular weight of 578.57 g/mol. Its IUPAC name is N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID18727924
Molecular FormulaC29H21F3N4O4S
Molecular Weight578.57 g/mol
Exact Mass578.12
IUPAC NameN-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNc1nccc2ccc(Oc3ccc(C(F)(F)F)cc3NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C29H21F3N4O4S/c30-29(31,32)20-10-12-25(40-21-11-9-18-13-14-35-27(33)23(18)16-21)24(15-20)36-28(37)19-7-5-17(6-8-19)22-3-1-2-4-26(22)41(34,38)39/h1-16H,(H2,33,35)(H,36,37)(H2,34,38,39)
InChIKeyFMMFHGVZUPFPTH-UHFFFAOYSA-N
XLogP6.19
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide (CID 18727924) is N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide is Nc1nccc2ccc(Oc3ccc(C(F)(F)F)cc3NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12.
What is the InChIKey of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is FMMFHGVZUPFPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O4S/c30-29(31,32)20-10-12-25(40-21-11-9-18-13-14-35-27(33)23(18)16-21)24(15-20)36-28(37)19-7-5-17(6-8-19)22-3-1-2-4-26(22)41(34,38)39/h1-16H,(H2,33,35)(H,36,37)(H2,34,38,39).
What are the key properties of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide?
N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 578.57 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-aminoisoquinolin-7-yl)oxy-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 18727924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).