N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide

C14H17FN2O4S — CID 8940088

IUPACN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H17FN2O4S/c1-9-2-3-11(7-12(9)15)14(19)17-16-13(18)6-10-4-5-22(20,21)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,16,18)(H,17,19)/t10-/m0/s1
InChIKeyYTWOFIYDECTXCJ-JTQLQIEISA-N
MW328.37 g/mol
LogP0.72
Rot. Bonds3

About N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide

N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide (PubChem CID 8940088) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
PubChem CID8940088
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC NameN'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H17FN2O4S/c1-9-2-3-11(7-12(9)15)14(19)17-16-13(18)6-10-4-5-22(20,21)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,16,18)(H,17,19)/t10-/m0/s1
InChIKeyYTWOFIYDECTXCJ-JTQLQIEISA-N
XLogP0.72
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide
CID 8938936
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684
tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 8940312
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-fluorobenzoic acid
CID 60749898

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide (CID 8940088) is N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide is Cc1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide?
The InChIKey is YTWOFIYDECTXCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-9-2-3-11(7-12(9)15)14(19)17-16-13(18)6-10-4-5-22(20,21)8-10/h2-3,7,10H,4-6,8H2,1H3,(H,16,18)(H,17,19)/t10-/m0/s1.
What are the key properties of N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide?
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide has a molecular weight of 328.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide is sourced from PubChem (CID 8940088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).