1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide

C30H26N8O6S2 — CID 4008867

IUPAC1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccc(C)n5)cc4)c3)cc2)n1
InChIInChI=1S/C30H26N8O6S2/c1-19-14-16-31-29(33-19)37-45(41,42)25-10-6-23(7-11-25)35-27(39)21-4-3-5-22(18-21)28(40)36-24-8-12-26(13-9-24)46(43,44)38-30-32-17-15-20(2)34-30/h3-18H,1-2H3,(H,35,39)(H,36,40)(H,31,33,37)(H,32,34,38)
InChIKeyATHNJOAGEYQYPH-UHFFFAOYSA-N
MW658.72 g/mol
LogP3.99
Rot. Bonds10

About 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 4008867) has the molecular formula C30H26N8O6S2 and a molecular weight of 658.72 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID4008867
Molecular FormulaC30H26N8O6S2
Molecular Weight658.72 g/mol
Exact Mass658.14
IUPAC Name1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccc(C)n5)cc4)c3)cc2)n1
InChIInChI=1S/C30H26N8O6S2/c1-19-14-16-31-29(33-19)37-45(41,42)25-10-6-23(7-11-25)35-27(39)21-4-3-5-22(18-21)28(40)36-24-8-12-26(13-9-24)46(43,44)38-30-32-17-15-20(2)34-30/h3-18H,1-2H3,(H,35,39)(H,36,40)(H,31,33,37)(H,32,34,38)
InChIKeyATHNJOAGEYQYPH-UHFFFAOYSA-N
XLogP3.99
TPSA202.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.72
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide (CID 4008867) is 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccc(C)n5)cc4)c3)cc2)n1.
What is the InChIKey of 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is ATHNJOAGEYQYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O6S2/c1-19-14-16-31-29(33-19)37-45(41,42)25-10-6-23(7-11-25)35-27(39)21-4-3-5-22(18-21)28(40)36-24-8-12-26(13-9-24)46(43,44)38-30-32-17-15-20(2)34-30/h3-18H,1-2H3,(H,35,39)(H,36,40)(H,31,33,37)(H,32,34,38).
What are the key properties of 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 658.72 g/mol, XLogP of 3.99, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 4008867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).