N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide

C26H19F3N4O4S — CID 91937555

IUPACN-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)NC#N)cc2)ncc2ccccc12
InChIInChI=1S/C26H19F3N4O4S/c1-17-23-5-3-2-4-20(23)14-31-24(17)33(15-18-6-10-21(11-7-18)37-26(27,28)29)38(35,36)22-12-8-19(9-13-22)25(34)32-16-30/h2-14H,15H2,1H3,(H,32,34)
InChIKeyNEKFMPMTMZSVLY-UHFFFAOYSA-N
MW540.52 g/mol
LogP5.05
Rot. Bonds7

About N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide

N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide (PubChem CID 91937555) has the molecular formula C26H19F3N4O4S and a molecular weight of 540.52 g/mol. Its IUPAC name is N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide
PubChem CID91937555
Molecular FormulaC26H19F3N4O4S
Molecular Weight540.52 g/mol
Exact Mass540.11
IUPAC NameN-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)NC#N)cc2)ncc2ccccc12
InChIInChI=1S/C26H19F3N4O4S/c1-17-23-5-3-2-4-20(23)14-31-24(17)33(15-18-6-10-21(11-7-18)37-26(27,28)29)38(35,36)22-12-8-19(9-13-22)25(34)32-16-30/h2-14H,15H2,1H3,(H,32,34)
InChIKeyNEKFMPMTMZSVLY-UHFFFAOYSA-N
XLogP5.05
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide?
The IUPAC name of N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide (CID 91937555) is N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide.
What is the SMILES notation for N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide?
The canonical SMILES for N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)NC#N)cc2)ncc2ccccc12.
What is the InChIKey of N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide?
The InChIKey is NEKFMPMTMZSVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O4S/c1-17-23-5-3-2-4-20(23)14-31-24(17)33(15-18-6-10-21(11-7-18)37-26(27,28)29)38(35,36)22-12-8-19(9-13-22)25(34)32-16-30/h2-14H,15H2,1H3,(H,32,34).
What are the key properties of N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide?
N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide has a molecular weight of 540.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-[(4-methylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzamide is sourced from PubChem (CID 91937555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).