N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide

C20H18N4O5S — CID 1001748

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C20H18N4O5S/c1-12-9-13(2)22-20(21-12)24-30(26,27)16-6-4-15(5-7-16)23-19(25)14-3-8-17-18(10-14)29-11-28-17/h3-10H,11H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyGDZBADRLYUUFBB-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.88
Rot. Bonds5

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1001748) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1001748
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C20H18N4O5S/c1-12-9-13(2)22-20(21-12)24-30(26,27)16-6-4-15(5-7-16)23-19(25)14-3-8-17-18(10-14)29-11-28-17/h3-10H,11H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyGDZBADRLYUUFBB-UHFFFAOYSA-N
XLogP2.88
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 1001748) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)n1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GDZBADRLYUUFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-12-9-13(2)22-20(21-12)24-30(26,27)16-6-4-15(5-7-16)23-19(25)14-3-8-17-18(10-14)29-11-28-17/h3-10H,11H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1001748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).