2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide

C27H20BrN5O3S — CID 1371168

IUPAC2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc34)cc2)n1
InChIInChI=1S/C27H20BrN5O3S/c1-17-14-15-29-27(30-17)33-37(35,36)21-12-10-20(11-13-21)31-26(34)23-16-25(18-6-8-19(28)9-7-18)32-24-5-3-2-4-22(23)24/h2-16H,1H3,(H,31,34)(H,29,30,33)
InChIKeyKKXAXNFZGLWQIA-UHFFFAOYSA-N
MW574.46 g/mol
LogP5.82
Rot. Bonds6

About 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide

2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide (PubChem CID 1371168) has the molecular formula C27H20BrN5O3S and a molecular weight of 574.46 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide
PubChem CID1371168
Molecular FormulaC27H20BrN5O3S
Molecular Weight574.46 g/mol
Exact Mass573.05
IUPAC Name2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc34)cc2)n1
InChIInChI=1S/C27H20BrN5O3S/c1-17-14-15-29-27(30-17)33-37(35,36)21-12-10-20(11-13-21)31-26(34)23-16-25(18-6-8-19(28)9-7-18)32-24-5-3-2-4-22(23)24/h2-16H,1H3,(H,31,34)(H,29,30,33)
InChIKeyKKXAXNFZGLWQIA-UHFFFAOYSA-N
XLogP5.82
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide (CID 1371168) is 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Br)cc4)nc4ccccc34)cc2)n1.
What is the InChIKey of 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide?
The InChIKey is KKXAXNFZGLWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN5O3S/c1-17-14-15-29-27(30-17)33-37(35,36)21-12-10-20(11-13-21)31-26(34)23-16-25(18-6-8-19(28)9-7-18)32-24-5-3-2-4-22(23)24/h2-16H,1H3,(H,31,34)(H,29,30,33).
What are the key properties of 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide?
2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide has a molecular weight of 574.46 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 1371168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).