4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

C17H14N4O3S2 — CID 1224208

IUPAC4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccs1
InChIInChI=1S/C17H14N4O3S2/c22-15(16-3-1-12-25-16)8-11-18-13-4-6-14(7-5-13)26(23,24)21-17-19-9-2-10-20-17/h1-12,18H,(H,19,20,21)/b11-8+
InChIKeyZYAICVQAWKVVEZ-DHZHZOJOSA-N
MW386.46 g/mol
LogP3.15
Rot. Bonds7

About 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 1224208) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID1224208
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccs1
InChIInChI=1S/C17H14N4O3S2/c22-15(16-3-1-12-25-16)8-11-18-13-4-6-14(7-5-13)26(23,24)21-17-19-9-2-10-20-17/h1-12,18H,(H,19,20,21)/b11-8+
InChIKeyZYAICVQAWKVVEZ-DHZHZOJOSA-N
XLogP3.15
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.15
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

Xmu-MP-1
CID 121499143
(E)-N-(4-(N-(4-methylpyrimidin-2-yl)sulfamoyl)phenyl)-3-(thiophen-2-yl)acrylamide
CID 2147336
N-(3-(dimethylamino)propyl)-4-(4-(thiophen-3-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 46890387
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-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide
CID 1570196
2-phenylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 2096767
1-[(4-Ethyl-5-methylthiophene-3-carbonyl)amino]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2206972
N-(4,6-dimethyl-2-pyrimidinyl)-4-{[3-oxo-3-(2-thienyl)-1-propen-1-yl]amino}benzenesulfonamide
CID 5347924
4-(4-(5-Methylthiophen-2-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11617172
4-(4-(Thiophen-3-yl)pyrimidin-2-ylamino)benzenesulfonamide
CID 46890318
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-(thiophen-2-yl)acetamide
CID 1147557

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 1224208) is 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is O=C(/C=C/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccs1.
What is the InChIKey of 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ZYAICVQAWKVVEZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c22-15(16-3-1-12-25-16)8-11-18-13-4-6-14(7-5-13)26(23,24)21-17-19-9-2-10-20-17/h1-12,18H,(H,19,20,21)/b11-8+.
What are the key properties of 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 386.46 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 1224208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).