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

C23H19Cl2N5O4S — CID 45113921

IUPAC[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea
SMILESN#CC1=C(NC(N)=O)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2N5O4S/c24-12-4-9-15(17(25)10-12)20-16(11-26)22(29-23(27)32)30(18-2-1-3-19(31)21(18)20)13-5-7-14(8-6-13)35(28,33)34/h4-10,20H,1-3H2,(H3,27,29,32)(H2,28,33,34)
InChIKeyCRISRYUVHUKJMP-UHFFFAOYSA-N
MW532.41 g/mol
LogP3.66
Rot. Bonds4

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

[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea (PubChem CID 45113921) has the molecular formula C23H19Cl2N5O4S and a molecular weight of 532.41 g/mol. Its IUPAC name is [3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea.

Molecular Properties

Compound Name[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea
PubChem CID45113921
Molecular FormulaC23H19Cl2N5O4S
Molecular Weight532.41 g/mol
Exact Mass531.05
IUPAC Name[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea
SMILESN#CC1=C(NC(N)=O)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19Cl2N5O4S/c24-12-4-9-15(17(25)10-12)20-16(11-26)22(29-23(27)32)30(18-2-1-3-19(31)21(18)20)13-5-7-14(8-6-13)35(28,33)34/h4-10,20H,1-3H2,(H3,27,29,32)(H2,28,33,34)
InChIKeyCRISRYUVHUKJMP-UHFFFAOYSA-N
XLogP3.66
TPSA159.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.41
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea?
The IUPAC name of [3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea (CID 45113921) is [3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea.
What is the SMILES notation for [3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea?
The canonical SMILES for [3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea is N#CC1=C(NC(N)=O)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of [3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea?
The InChIKey is CRISRYUVHUKJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O4S/c24-12-4-9-15(17(25)10-12)20-16(11-26)22(29-23(27)32)30(18-2-1-3-19(31)21(18)20)13-5-7-14(8-6-13)35(28,33)34/h4-10,20H,1-3H2,(H3,27,29,32)(H2,28,33,34).
What are the key properties of [3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea?
[3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea has a molecular weight of 532.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]urea is sourced from PubChem (CID 45113921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).