4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C20H19N5O2S — CID 23504902

IUPAC4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NCc3ccccc3C#N)cc2)n1
InChIInChI=1S/C20H19N5O2S/c1-14-11-15(2)24-20(23-14)25-28(26,27)19-9-7-18(8-10-19)22-13-17-6-4-3-5-16(17)12-21/h3-11,22H,13H2,1-2H3,(H,23,24,25)
InChIKeyBUVIDDJSSCMNFU-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.38
Rot. Bonds6

About 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 23504902) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID23504902
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NCc3ccccc3C#N)cc2)n1
InChIInChI=1S/C20H19N5O2S/c1-14-11-15(2)24-20(23-14)25-28(26,27)19-9-7-18(8-10-19)22-13-17-6-4-3-5-16(17)12-21/h3-11,22H,13H2,1-2H3,(H,23,24,25)
InChIKeyBUVIDDJSSCMNFU-UHFFFAOYSA-N
XLogP3.38
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,5-dimethylphenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 10157602
4-chloro-3-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 75521913
N-(4,6-dimethylpyrimidin-2-yl)-4-[[4-(ethylamino)phenyl]diazenyl]benzenesulfonamide
CID 71495448
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
(1E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxo-2-phenylethanimidoyl cyanide
CID 134107096
6-cyano-N-(4,6-dimethylpyrimidin-2-yl)pyridine-3-sulfonamide
CID 104599450
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25038387
3-[(2-cyanophenyl)methylamino]-4-methylbenzenesulfonamide
CID 107935920
2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile
CID 114017959
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25048888
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 23504902) is 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCc3ccccc3C#N)cc2)n1.
What is the InChIKey of 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is BUVIDDJSSCMNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-14-11-15(2)24-20(23-14)25-28(26,27)19-9-7-18(8-10-19)22-13-17-6-4-3-5-16(17)12-21/h3-11,22H,13H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanophenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 23504902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).