4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C24H27N5O6S2 — CID 12005813

IUPAC4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1
InChIInChI=1S/C24H27N5O6S2/c1-16-12-13-25-24(26-16)28-36(31,32)21-10-6-20(7-11-21)27-23(30)19-4-8-22(9-5-19)37(33,34)29-14-17(2)35-18(3)15-29/h4-13,17-18H,14-15H2,1-3H3,(H,27,30)(H,25,26,28)
InChIKeyZMBOWTQMSVCZKU-UHFFFAOYSA-N
MW545.64 g/mol
LogP2.64
Rot. Bonds7

About 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 12005813) has the molecular formula C24H27N5O6S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
PubChem CID12005813
Molecular FormulaC24H27N5O6S2
Molecular Weight545.64 g/mol
Exact Mass545.14
IUPAC Name4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1
InChIInChI=1S/C24H27N5O6S2/c1-16-12-13-25-24(26-16)28-36(31,32)21-10-6-20(7-11-21)27-23(30)19-4-8-22(9-5-19)37(33,34)29-14-17(2)35-18(3)15-29/h4-13,17-18H,14-15H2,1-3H3,(H,27,30)(H,25,26,28)
InChIKeyZMBOWTQMSVCZKU-UHFFFAOYSA-N
XLogP2.64
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 12005813) is 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1.
What is the InChIKey of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The InChIKey is ZMBOWTQMSVCZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S2/c1-16-12-13-25-24(26-16)28-36(31,32)21-10-6-20(7-11-21)27-23(30)19-4-8-22(9-5-19)37(33,34)29-14-17(2)35-18(3)15-29/h4-13,17-18H,14-15H2,1-3H3,(H,27,30)(H,25,26,28).
What are the key properties of 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 545.64 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 12005813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).