N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide

C26H22Cl2N4O4S — CID 51031770

IUPACN-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide
SMILESN#CC1=C(NC(=O)C2CC2)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H22Cl2N4O4S/c27-15-6-11-18(20(28)12-15)23-19(13-29)25(31-26(34)14-4-5-14)32(21-2-1-3-22(33)24(21)23)16-7-9-17(10-8-16)37(30,35)36/h6-12,14,23H,1-5H2,(H,31,34)(H2,30,35,36)
InChIKeyHYDRWPOTIGYYGD-UHFFFAOYSA-N
MW557.46 g/mol
LogP4.51
Rot. Bonds5

About N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide

N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide (PubChem CID 51031770) has the molecular formula C26H22Cl2N4O4S and a molecular weight of 557.46 g/mol. Its IUPAC name is N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide
PubChem CID51031770
Molecular FormulaC26H22Cl2N4O4S
Molecular Weight557.46 g/mol
Exact Mass556.07
IUPAC NameN-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide
SMILESN#CC1=C(NC(=O)C2CC2)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H22Cl2N4O4S/c27-15-6-11-18(20(28)12-15)23-19(13-29)25(31-26(34)14-4-5-14)32(21-2-1-3-22(33)24(21)23)16-7-9-17(10-8-16)37(30,35)36/h6-12,14,23H,1-5H2,(H,31,34)(H2,30,35,36)
InChIKeyHYDRWPOTIGYYGD-UHFFFAOYSA-N
XLogP4.51
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide (CID 51031770) is N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide is N#CC1=C(NC(=O)C2CC2)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide?
The InChIKey is HYDRWPOTIGYYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4S/c27-15-6-11-18(20(28)12-15)23-19(13-29)25(31-26(34)14-4-5-14)32(21-2-1-3-22(33)24(21)23)16-7-9-17(10-8-16)37(30,35)36/h6-12,14,23H,1-5H2,(H,31,34)(H2,30,35,36).
What are the key properties of N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide?
N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide has a molecular weight of 557.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 51031770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).