2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide

C11H11ClN2O4S — CID 138376964

IUPAC2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide
SMILESNNC(=O)CS(=O)(=O)C=CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O4S/c12-9-3-1-8(2-4-9)10(15)5-6-19(17,18)7-11(16)14-13/h1-6H,7,13H2,(H,14,16)
InChIKeyOWZGGSIIHBCPOX-UHFFFAOYSA-N
MW302.74 g/mol
LogP0.44
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide

2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide (PubChem CID 138376964) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide
PubChem CID138376964
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Name2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide
SMILESNNC(=O)CS(=O)(=O)C=CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O4S/c12-9-3-1-8(2-4-9)10(15)5-6-19(17,18)7-11(16)14-13/h1-6H,7,13H2,(H,14,16)
InChIKeyOWZGGSIIHBCPOX-UHFFFAOYSA-N
XLogP0.44
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Chlorophenyl)methylsulfonyl]acetohydrazide
CID 11300009
Benzoylethenesulfonylacetic acid hydrazide
CID 138376931
4-Methylbenzoylethenesulfonylacetic acid hydrazide
CID 138376962
3-(2-(4-Chlorobenzoyl)hydrazinyl)propane-1-sulfonic acid
CID 184697
4-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide
CID 8940192
4-chloro-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-fluorobenzohydrazide
CID 8940194
(3S)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9142202
(3R)-N'-(4-chloro-2-fluorobenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9142204
N'-butylsulfonyl-4-chlorobenzohydrazide
CID 119026815
2-[2-(4-Chlorophenyl)-2-oxoethyl]-1,1-dioxo-1,3,4-thiadiazinan-5-one
CID 121224504
4-chloro-N'-methylsulfonylbenzohydrazide
CID 1282498
6-[2-(4-chloro-phenyl)-2-oxo-ethanesulfonyl]-2H-pyridazin-3-one
CID 22506968

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide?
The IUPAC name of 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide (CID 138376964) is 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide is NNC(=O)CS(=O)(=O)C=CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide?
The InChIKey is OWZGGSIIHBCPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c12-9-3-1-8(2-4-9)10(15)5-6-19(17,18)7-11(16)14-13/h1-6H,7,13H2,(H,14,16).
What are the key properties of 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide?
2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide has a molecular weight of 302.74 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]sulfonylacetohydrazide is sourced from PubChem (CID 138376964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).