N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide

C16H16N4O4S3 — CID 2813527

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccsc3)cc2)n1
InChIInChI=1S/C16H16N4O4S3/c1-11-9-12(2)18-16(17-11)20-26(21,22)14-5-3-13(4-6-14)19-27(23,24)15-7-8-25-10-15/h3-10,19H,1-2H3,(H,17,18,20)
InChIKeyXFHNTJYKZUOSAD-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.76
Rot. Bonds6

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide (PubChem CID 2813527) has the molecular formula C16H16N4O4S3 and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide
PubChem CID2813527
Molecular FormulaC16H16N4O4S3
Molecular Weight424.53 g/mol
Exact Mass424.03
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccsc3)cc2)n1
InChIInChI=1S/C16H16N4O4S3/c1-11-9-12(2)18-16(17-11)20-26(21,22)14-5-3-13(4-6-14)19-27(23,24)15-7-8-25-10-15/h3-10,19H,1-2H3,(H,17,18,20)
InChIKeyXFHNTJYKZUOSAD-UHFFFAOYSA-N
XLogP2.76
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.76
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]thiophene-3-sulfonamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide (CID 2813527) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccsc3)cc2)n1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide?
The InChIKey is XFHNTJYKZUOSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S3/c1-11-9-12(2)18-16(17-11)20-26(21,22)14-5-3-13(4-6-14)19-27(23,24)15-7-8-25-10-15/h3-10,19H,1-2H3,(H,17,18,20).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-sulfonamide has a molecular weight of 424.53 g/mol, XLogP of 2.76, 6 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]thiophene-3-sulfonamide is sourced from PubChem (CID 2813527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).