N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

C23H22N6O2S — CID 25212381

IUPACN-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)c2ccc(Nc3nccc(-c4cccnc4)n3)cc2)cc1
InChIInChI=1S/C23H22N6O2S/c1-29(2)20-9-5-19(6-10-20)28-32(30,31)21-11-7-18(8-12-21)26-23-25-15-13-22(27-23)17-4-3-14-24-16-17/h3-16,28H,1-2H3,(H,25,26,27)
InChIKeyCYZUHRBMBZORNH-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.15
Rot. Bonds7

About N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide (PubChem CID 25212381) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
PubChem CID25212381
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
SMILESCN(C)c1ccc(NS(=O)(=O)c2ccc(Nc3nccc(-c4cccnc4)n3)cc2)cc1
InChIInChI=1S/C23H22N6O2S/c1-29(2)20-9-5-19(6-10-20)28-32(30,31)21-11-7-18(8-12-21)26-23-25-15-13-22(27-23)17-4-3-14-24-16-17/h3-16,28H,1-2H3,(H,25,26,27)
InChIKeyCYZUHRBMBZORNH-UHFFFAOYSA-N
XLogP4.15
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 164625490
N-phenyl-4-pyridin-3-ylpyrimidin-2-amine;sulfuric acid
CID 14346982
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 25212282
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonyl chloride
CID 87660156
4-N,4-N-dimethyl-1-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,4-diamine;hydrobromide
CID 5344942
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10366169
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 25211077
N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68674614
4-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)pyrimidin-2-amine
CID 59235722
3-N,3-N-dimethyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 14347136

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide (CID 25212381) is N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is CN(C)c1ccc(NS(=O)(=O)c2ccc(Nc3nccc(-c4cccnc4)n3)cc2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
The InChIKey is CYZUHRBMBZORNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-29(2)20-9-5-19(6-10-20)28-32(30,31)21-11-7-18(8-12-21)26-23-25-15-13-22(27-23)17-4-3-14-24-16-17/h3-16,28H,1-2H3,(H,25,26,27).
What are the key properties of N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide?
N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide has a molecular weight of 446.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 25212381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).