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

C29H22Cl2N4O4S — CID 50994181

IUPACN-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]benzamide
SMILESN#CC1=C(NC(=O)c2ccccc2)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H22Cl2N4O4S/c30-18-9-14-21(23(31)15-18)26-22(16-32)28(34-29(37)17-5-2-1-3-6-17)35(24-7-4-8-25(36)27(24)26)19-10-12-20(13-11-19)40(33,38)39/h1-3,5-6,9-15,26H,4,7-8H2,(H,34,37)(H2,33,38,39)
InChIKeyFCWCHBXRGDAYBL-UHFFFAOYSA-N
MW593.49 g/mol
LogP5.42
Rot. Bonds5

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

N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]benzamide (PubChem CID 50994181) has the molecular formula C29H22Cl2N4O4S and a molecular weight of 593.49 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]benzamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]benzamide
PubChem CID50994181
Molecular FormulaC29H22Cl2N4O4S
Molecular Weight593.49 g/mol
Exact Mass592.07
IUPAC NameN-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]benzamide
SMILESN#CC1=C(NC(=O)c2ccccc2)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H22Cl2N4O4S/c30-18-9-14-21(23(31)15-18)26-22(16-32)28(34-29(37)17-5-2-1-3-6-17)35(24-7-4-8-25(36)27(24)26)19-10-12-20(13-11-19)40(33,38)39/h1-3,5-6,9-15,26H,4,7-8H2,(H,34,37)(H2,33,38,39)
InChIKeyFCWCHBXRGDAYBL-UHFFFAOYSA-N
XLogP5.42
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 55.42
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]benzamide?
The IUPAC name of N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]benzamide (CID 50994181) is N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]benzamide.
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]benzamide?
The canonical SMILES for N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]benzamide is N#CC1=C(NC(=O)c2ccccc2)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]benzamide?
The InChIKey is FCWCHBXRGDAYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O4S/c30-18-9-14-21(23(31)15-18)26-22(16-32)28(34-29(37)17-5-2-1-3-6-17)35(24-7-4-8-25(36)27(24)26)19-10-12-20(13-11-19)40(33,38)39/h1-3,5-6,9-15,26H,4,7-8H2,(H,34,37)(H2,33,38,39).
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]benzamide?
N-[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]benzamide has a molecular weight of 593.49 g/mol, XLogP of 5.42, 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]benzamide is sourced from PubChem (CID 50994181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).