2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

C28H26N4O3S — CID 142446800

IUPAC2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESCC=C(C)C1C(C(=O)Nc2ccc3cnccc3c2)C1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C28H26N4O3S/c1-3-18(2)25-26(27(25)28(33)31-22-10-7-21-17-29-15-13-20(21)16-22)19-8-11-23(12-9-19)36(34,35)32-24-6-4-5-14-30-24/h3-17,25-27H,1-2H3,(H,30,32)(H,31,33)
InChIKeyWRKHBCFSRXDJHO-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.37
Rot. Bonds7

About 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 142446800) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
PubChem CID142446800
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESCC=C(C)C1C(C(=O)Nc2ccc3cnccc3c2)C1c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C28H26N4O3S/c1-3-18(2)25-26(27(25)28(33)31-22-10-7-21-17-29-15-13-20(21)16-22)19-8-11-23(12-9-19)36(34,35)32-24-6-4-5-14-30-24/h3-17,25-27H,1-2H3,(H,30,32)(H,31,33)
InChIKeyWRKHBCFSRXDJHO-UHFFFAOYSA-N
XLogP5.37
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (CID 142446800) is 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is CC=C(C)C1C(C(=O)Nc2ccc3cnccc3c2)C1c1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is WRKHBCFSRXDJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-3-18(2)25-26(27(25)28(33)31-22-10-7-21-17-29-15-13-20(21)16-22)19-8-11-23(12-9-19)36(34,35)32-24-6-4-5-14-30-24/h3-17,25-27H,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-en-2-yl-N-isoquinolin-6-yl-3-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142446800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).