4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide

C19H17N5O4S2 — CID 2813529

IUPAC4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1
InChIInChI=1S/C19H17N5O4S2/c1-13-11-14(2)22-19(21-13)24-30(27,28)18-9-5-16(6-10-18)23-29(25,26)17-7-3-15(12-20)4-8-17/h3-11,23H,1-2H3,(H,21,22,24)
InChIKeyIAQYZYGKIMQFIA-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.57
Rot. Bonds6

About 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide

4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 2813529) has the molecular formula C19H17N5O4S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
PubChem CID2813529
Molecular FormulaC19H17N5O4S2
Molecular Weight443.51 g/mol
Exact Mass443.07
IUPAC Name4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1
InChIInChI=1S/C19H17N5O4S2/c1-13-11-14(2)22-19(21-13)24-30(27,28)18-9-5-16(6-10-18)23-29(25,26)17-7-3-15(12-20)4-8-17/h3-11,23H,1-2H3,(H,21,22,24)
InChIKeyIAQYZYGKIMQFIA-UHFFFAOYSA-N
XLogP2.57
TPSA141.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide (CID 2813529) is 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1.
What is the InChIKey of 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is IAQYZYGKIMQFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S2/c1-13-11-14(2)22-19(21-13)24-30(27,28)18-9-5-16(6-10-18)23-29(25,26)17-7-3-15(12-20)4-8-17/h3-11,23H,1-2H3,(H,21,22,24).
What are the key properties of 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide?
4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 443.51 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 2813529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).