N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide

C12H10ClFN4O4S2 — CID 8860900

IUPACN'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide
SMILESO=C(Cc1cc(=O)[nH]c(=S)[nH]1)NNS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H10ClFN4O4S2/c13-6-1-2-9(8(14)3-6)24(21,22)18-17-11(20)5-7-4-10(19)16-12(23)15-7/h1-4,18H,5H2,(H,17,20)(H2,15,16,19,23)
InChIKeyNXUNPXXFZMXDSS-UHFFFAOYSA-N
MW392.82 g/mol
LogP0.78
Rot. Bonds5

About N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide

N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide (PubChem CID 8860900) has the molecular formula C12H10ClFN4O4S2 and a molecular weight of 392.82 g/mol. Its IUPAC name is N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide.

Molecular Properties

Compound NameN'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide
PubChem CID8860900
Molecular FormulaC12H10ClFN4O4S2
Molecular Weight392.82 g/mol
Exact Mass391.98
IUPAC NameN'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide
SMILESO=C(Cc1cc(=O)[nH]c(=S)[nH]1)NNS(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H10ClFN4O4S2/c13-6-1-2-9(8(14)3-6)24(21,22)18-17-11(20)5-7-4-10(19)16-12(23)15-7/h1-4,18H,5H2,(H,17,20)(H2,15,16,19,23)
InChIKeyNXUNPXXFZMXDSS-UHFFFAOYSA-N
XLogP0.78
TPSA123.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide
CID 8860912
2-(1-adamantyl)-N'-(4-chloro-2-fluorophenyl)sulfonylacetohydrazide
CID 8616537
N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-cyanophenoxy)acetohydrazide
CID 8614364
3-[(4-chloro-2-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 47062283
N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-ethoxyphenoxy)propanehydrazide
CID 55353346
6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 10610856
4-chloro-2-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755068
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dioxo-1H-pyrimidin-6-yl)acetamide
CID 110700152
2-(1-adamantyl)-N'-(2,4-difluorophenyl)sulfonylacetohydrazide
CID 8616471
2-(4-chlorophenyl)sulfanyl-N'-(2,5-difluorophenyl)sulfonylacetohydrazide
CID 9237149
4-chloro-2-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616583
3-[(4-chloro-2-fluorophenyl)sulfonylamino]-N-cyclohexylpropanamide
CID 55914836

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide?
The IUPAC name of N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide (CID 8860900) is N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide.
What is the SMILES notation for N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide?
The canonical SMILES for N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide is O=C(Cc1cc(=O)[nH]c(=S)[nH]1)NNS(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide?
The InChIKey is NXUNPXXFZMXDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O4S2/c13-6-1-2-9(8(14)3-6)24(21,22)18-17-11(20)5-7-4-10(19)16-12(23)15-7/h1-4,18H,5H2,(H,17,20)(H2,15,16,19,23).
What are the key properties of N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide?
N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide has a molecular weight of 392.82 g/mol, XLogP of 0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetohydrazide is sourced from PubChem (CID 8860900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).