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

C27H21N5O3S — CID 1212428

IUPACN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1
InChIInChI=1S/C27H21N5O3S/c1-18-15-16-28-27(29-18)32-36(34,35)21-13-11-20(12-14-21)30-26(33)23-17-25(19-7-3-2-4-8-19)31-24-10-6-5-9-22(23)24/h2-17H,1H3,(H,30,33)(H,28,29,32)
InChIKeyNAZFWHXRWCRTJR-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.05
Rot. Bonds6

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

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide (PubChem CID 1212428) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide
PubChem CID1212428
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1
InChIInChI=1S/C27H21N5O3S/c1-18-15-16-28-27(29-18)32-36(34,35)21-13-11-20(12-14-21)30-26(33)23-17-25(19-7-3-2-4-8-19)31-24-10-6-5-9-22(23)24/h2-17H,1H3,(H,30,33)(H,28,29,32)
InChIKeyNAZFWHXRWCRTJR-UHFFFAOYSA-N
XLogP5.05
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide (CID 1212428) is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1.
What is the InChIKey of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is NAZFWHXRWCRTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c1-18-15-16-28-27(29-18)32-36(34,35)21-13-11-20(12-14-21)30-26(33)23-17-25(19-7-3-2-4-8-19)31-24-10-6-5-9-22(23)24/h2-17H,1H3,(H,30,33)(H,28,29,32).
What are the key properties of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide?
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 1212428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).