(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide

C18H16N4O3S2 — CID 2147336

IUPAC(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccs3)cc2)n1
InChIInChI=1S/C18H16N4O3S2/c1-13-10-11-19-18(20-13)22-27(24,25)16-7-4-14(5-8-16)21-17(23)9-6-15-3-2-12-26-15/h2-12H,1H3,(H,21,23)(H,19,20,22)/b9-6+
InChIKeyHQYDSZFKVSIWRK-RMKNXTFCSA-N
MW400.49 g/mol
LogP3.30
Rot. Bonds6

About (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 2147336) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID2147336
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccs3)cc2)n1
InChIInChI=1S/C18H16N4O3S2/c1-13-10-11-19-18(20-13)22-27(24,25)16-7-4-14(5-8-16)21-17(23)9-6-15-3-2-12-26-15/h2-12H,1H3,(H,21,23)(H,19,20,22)/b9-6+
InChIKeyHQYDSZFKVSIWRK-RMKNXTFCSA-N
XLogP3.30
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide (CID 2147336) is (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccs3)cc2)n1.
What is the InChIKey of (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is HQYDSZFKVSIWRK-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-13-10-11-19-18(20-13)22-27(24,25)16-7-4-14(5-8-16)21-17(23)9-6-15-3-2-12-26-15/h2-12H,1H3,(H,21,23)(H,19,20,22)/b9-6+.
What are the key properties of (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 400.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2147336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).