N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide

C19H18N4O3S2 — CID 2257370

IUPACN-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccs3)cc2)nc(C)n1
InChIInChI=1S/C19H18N4O3S2/c1-13-12-19(22-14(2)21-13)23-28(25,26)16-7-5-15(6-8-16)20-10-9-17(24)18-4-3-11-27-18/h3-12,20H,1-2H3,(H,21,22,23)/b10-9+
InChIKeyAHESHJXRFQMVJJ-MDZDMXLPSA-N
MW414.51 g/mol
LogP3.76
Rot. Bonds7

About N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide

N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2257370) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
PubChem CID2257370
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccs3)cc2)nc(C)n1
InChIInChI=1S/C19H18N4O3S2/c1-13-12-19(22-14(2)21-13)23-28(25,26)16-7-5-15(6-8-16)20-10-9-17(24)18-4-3-11-27-18/h3-12,20H,1-2H3,(H,21,22,23)/b10-9+
InChIKeyAHESHJXRFQMVJJ-MDZDMXLPSA-N
XLogP3.76
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide
CID 2392876
(E)-N-(4-(N-(4-methylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(thiophen-2-yl)acrylamide
CID 2147336
3-Acyl-2,6-diaminopyridine deriv. 2x
CID 5330838
N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-2-thiophen-2-yl-acetamide
CID 649585
N-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-2-thiophenecarboxamide
CID 998049
N-(4,6-dimethyl-2-pyrimidinyl)-4-{[(2-oxocyclopentylidene)methyl]amino}benzenesulfonamide
CID 1204108
N-(4,6-dimethyl-2-pyrimidinyl)-4-{[3-oxo-3-(2-thienyl)-1-propen-1-yl]amino}benzenesulfonamide
CID 5347924
4-((Z)-3-Oxo-3-thiophen-2-yl-propenylamino)-N-pyrimidin-2-yl-benzenesulfonamide
CID 1224208
N-(4-((4-(ethylamino)-6-methylpyrimidin-2-yl)amino)phenyl)thiophene-2-carboxamide
CID 44522256
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-(thiophen-2-yl)acetamide
CID 1147557
N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0^{3,7}]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158375
(E)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 2352228

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide (CID 2257370) is N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccs3)cc2)nc(C)n1.
What is the InChIKey of N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is AHESHJXRFQMVJJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-13-12-19(22-14(2)21-13)23-28(25,26)16-7-5-15(6-8-16)20-10-9-17(24)18-4-3-11-27-18/h3-12,20H,1-2H3,(H,21,22,23)/b10-9+.
What are the key properties of N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 414.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylpyrimidin-4-yl)-4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2257370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).