6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide

C23H25BrN4O5S — CID 3672922

IUPAC6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1
InChIInChI=1S/C23H25BrN4O5S/c1-27(17-4-2-16(24)3-5-17)34(31,32)18-6-7-21-19(14-18)22(29)20(15-26-21)23(30)25-8-9-28-10-12-33-13-11-28/h2-7,14-15H,8-13H2,1H3,(H,25,30)(H,26,29)
InChIKeyVZRIFBCCXIOXCW-UHFFFAOYSA-N
MW549.45 g/mol
LogP2.18
Rot. Bonds7

About 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide

6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 3672922) has the molecular formula C23H25BrN4O5S and a molecular weight of 549.45 g/mol. Its IUPAC name is 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID3672922
Molecular FormulaC23H25BrN4O5S
Molecular Weight549.45 g/mol
Exact Mass548.07
IUPAC Name6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1
InChIInChI=1S/C23H25BrN4O5S/c1-27(17-4-2-16(24)3-5-17)34(31,32)18-6-7-21-19(14-18)22(29)20(15-26-21)23(30)25-8-9-28-10-12-33-13-11-28/h2-7,14-15H,8-13H2,1H3,(H,25,30)(H,26,29)
InChIKeyVZRIFBCCXIOXCW-UHFFFAOYSA-N
XLogP2.18
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide (CID 3672922) is 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide is CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1.
What is the InChIKey of 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is VZRIFBCCXIOXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O5S/c1-27(17-4-2-16(24)3-5-17)34(31,32)18-6-7-21-19(14-18)22(29)20(15-26-21)23(30)25-8-9-28-10-12-33-13-11-28/h2-7,14-15H,8-13H2,1H3,(H,25,30)(H,26,29).
What are the key properties of 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide?
6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 549.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)-methylsulfamoyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 3672922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).