N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C22H22N4O3S — CID 1224219

IUPACN-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIInChI=1S/C22H22N4O3S/c1-15-4-6-18(7-5-15)21(27)12-13-23-19-8-10-20(11-9-19)30(28,29)26-22-14-16(2)24-17(3)25-22/h4-14,23H,1-3H3,(H,24,25,26)/b13-12+
InChIKeyCPCOKAFJUKNION-OUKQBFOZSA-N
MW422.51 g/mol
LogP4.01
Rot. Bonds7

About N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 1224219) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID1224219
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIInChI=1S/C22H22N4O3S/c1-15-4-6-18(7-5-15)21(27)12-13-23-19-8-10-20(11-9-19)30(28,29)26-22-14-16(2)24-17(3)25-22/h4-14,23H,1-3H3,(H,24,25,26)/b13-12+
InChIKeyCPCOKAFJUKNION-OUKQBFOZSA-N
XLogP4.01
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Acyl-2,6-diaminopyridine deriv. 2p
CID 5330830
3-Acyl-2,6-diaminopyridine deriv. 2r
CID 5330832
N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-one
CID 11537800
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
3-Acyl-2,6-diaminopyridine deriv. 2s
CID 5330833
3-Acyl-2,6-diaminopyridine deriv. 2t
CID 5330834
4-((5-Oxo-7-phenyl-5,6,7,8-tetrahydroquinazolin-2-yl)amino)benzenesulfonamide
CID 145953493
4-[(7,7-Dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]benzenesulfonamide
CID 145957236
N-[4-(2,6-Dimethyl-pyrimidin-4-ylsulfamoyl)-phenyl]-3-p-tolyl-acrylamide
CID 1116436
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylacetamide
CID 1218957
N-(4-{[(2,6-dimethyl-4-pyrimidinyl)amino]sulfonyl}phenyl)-2,3,4,5,6-pentafluorobenzamide
CID 1744440

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 1224219) is N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is Cc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1.
What is the InChIKey of N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is CPCOKAFJUKNION-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15-4-6-18(7-5-15)21(27)12-13-23-19-8-10-20(11-9-19)30(28,29)26-22-14-16(2)24-17(3)25-22/h4-14,23H,1-3H3,(H,24,25,26)/b13-12+.
What are the key properties of N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 1224219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).