N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride

C21H18ClFN4O4S — CID 138724695

IUPACN-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)NCC(O)CNS(=O)(=O)F)cc1
InChIInChI=1S/C21H18ClFN4O4S/c22-16-7-6-15-10-25-20(24)18(19(15)9-16)8-3-13-1-4-14(5-2-13)21(29)26-11-17(28)12-27-32(23,30)31/h1-2,4-7,9-10,17,27-28H,11-12H2,(H2,24,25)(H,26,29)
InChIKeyZISCWAARGQKNBF-UHFFFAOYSA-N
MW476.92 g/mol
LogP1.76
Rot. Bonds6

About N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride

N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride (PubChem CID 138724695) has the molecular formula C21H18ClFN4O4S and a molecular weight of 476.92 g/mol. Its IUPAC name is N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride.

Molecular Properties

Compound NameN-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
PubChem CID138724695
Molecular FormulaC21H18ClFN4O4S
Molecular Weight476.92 g/mol
Exact Mass476.07
IUPAC NameN-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)NCC(O)CNS(=O)(=O)F)cc1
InChIInChI=1S/C21H18ClFN4O4S/c22-16-7-6-15-10-25-20(24)18(19(15)9-16)8-3-13-1-4-14(5-2-13)21(29)26-11-17(28)12-27-32(23,30)31/h1-2,4-7,9-10,17,27-28H,11-12H2,(H2,24,25)(H,26,29)
InChIKeyZISCWAARGQKNBF-UHFFFAOYSA-N
XLogP1.76
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride?
The IUPAC name of N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride (CID 138724695) is N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride.
What is the SMILES notation for N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride?
The canonical SMILES for N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)NCC(O)CNS(=O)(=O)F)cc1.
What is the InChIKey of N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride?
The InChIKey is ZISCWAARGQKNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O4S/c22-16-7-6-15-10-25-20(24)18(19(15)9-16)8-3-13-1-4-14(5-2-13)21(29)26-11-17(28)12-27-32(23,30)31/h1-2,4-7,9-10,17,27-28H,11-12H2,(H2,24,25)(H,26,29).
What are the key properties of N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride?
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride has a molecular weight of 476.92 g/mol, XLogP of 1.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride is sourced from PubChem (CID 138724695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).