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

C19H18N4O3S2 — CID 5347924

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)n1
InChIInChI=1S/C19H18N4O3S2/c1-13-12-14(2)22-19(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-
InChIKeyKKKJYPRCZYWBOV-KTKRTIGZSA-N
MW414.51 g/mol
LogP3.76
Rot. Bonds7

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

N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide (PubChem CID 5347924) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
PubChem CID5347924
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)n1
InChIInChI=1S/C19H18N4O3S2/c1-13-12-14(2)22-19(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-
InChIKeyKKKJYPRCZYWBOV-KTKRTIGZSA-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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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide (CID 5347924) is N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is KKKJYPRCZYWBOV-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-13-12-14(2)22-19(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-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-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-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 5347924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).