2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide

C29H23Cl2N5O3S — CID 5066785

IUPAC2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4Cl)nc4ccccc34)cc2)nc(C)n1
InChIInChI=1S/C29H23Cl2N5O3S/c1-16-14-26(33-18(3)32-16)36-40(38,39)21-11-9-20(10-12-21)34-29(37)27-17(2)28(22-13-8-19(30)15-24(22)31)35-25-7-5-4-6-23(25)27/h4-15H,1-3H3,(H,34,37)(H,32,33,36)
InChIKeyUSWYCBIUUAUUIO-UHFFFAOYSA-N
MW592.51 g/mol
LogP6.98
Rot. Bonds6

About 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide

2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide (PubChem CID 5066785) has the molecular formula C29H23Cl2N5O3S and a molecular weight of 592.51 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide
PubChem CID5066785
Molecular FormulaC29H23Cl2N5O3S
Molecular Weight592.51 g/mol
Exact Mass591.09
IUPAC Name2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4Cl)nc4ccccc34)cc2)nc(C)n1
InChIInChI=1S/C29H23Cl2N5O3S/c1-16-14-26(33-18(3)32-16)36-40(38,39)21-11-9-20(10-12-21)34-29(37)27-17(2)28(22-13-8-19(30)15-24(22)31)35-25-7-5-4-6-23(25)27/h4-15H,1-3H3,(H,34,37)(H,32,33,36)
InChIKeyUSWYCBIUUAUUIO-UHFFFAOYSA-N
XLogP6.98
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.51
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide (CID 5066785) is 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(C)c(-c4ccc(Cl)cc4Cl)nc4ccccc34)cc2)nc(C)n1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide?
The InChIKey is USWYCBIUUAUUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O3S/c1-16-14-26(33-18(3)32-16)36-40(38,39)21-11-9-20(10-12-21)34-29(37)27-17(2)28(22-13-8-19(30)15-24(22)31)35-25-7-5-4-6-23(25)27/h4-15H,1-3H3,(H,34,37)(H,32,33,36).
What are the key properties of 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide?
2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide has a molecular weight of 592.51 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 5066785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).