N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide

C23H21N5O2S — CID 11407795

IUPACN-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4cccc(N)c4)ncn3)cc2)cc1
InChIInChI=1S/C23H21N5O2S/c1-16-5-11-21(12-6-16)31(29,30)28-20-9-7-19(8-10-20)27-23-14-22(25-15-26-23)17-3-2-4-18(24)13-17/h2-15,28H,24H2,1H3,(H,25,26,27)
InChIKeyWJXFFRPYADEQPW-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.58
Rot. Bonds6

About N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide

N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 11407795) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
PubChem CID11407795
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4cccc(N)c4)ncn3)cc2)cc1
InChIInChI=1S/C23H21N5O2S/c1-16-5-11-21(12-6-16)31(29,30)28-20-9-7-19(8-10-20)27-23-14-22(25-15-26-23)17-3-2-4-18(24)13-17/h2-15,28H,24H2,1H3,(H,25,26,27)
InChIKeyWJXFFRPYADEQPW-UHFFFAOYSA-N
XLogP4.58
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 58119058
3-amino-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 134103318
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-methylbenzenesulfonamide
CID 121074106
4-[6-(4-methylanilino)pyrimidin-4-yl]-1H-pyridin-2-one
CID 58560826
N-(4-tert-butylphenyl)-6-(3-methylphenyl)pyrimidin-4-amine
CID 11209329
4-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112985985
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134957
N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 68915423
N-[(1S,2S)-2-aminocyclohexyl]-4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]benzamide
CID 69177982
2,6-difluoro-N-[4-[[6-(1H-indol-5-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136465
N-[2-methyl-5-[[6-(4-phenylphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25138217

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide (CID 11407795) is N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4cccc(N)c4)ncn3)cc2)cc1.
What is the InChIKey of N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is WJXFFRPYADEQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-16-5-11-21(12-6-16)31(29,30)28-20-9-7-19(8-10-20)27-23-14-22(25-15-26-23)17-3-2-4-18(24)13-17/h2-15,28H,24H2,1H3,(H,25,26,27).
What are the key properties of N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide?
N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 431.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11407795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).