N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide

C16H22N2O4S — CID 8938663

IUPACN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
SMILESCC(C)c1ccc(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-11(2)13-3-5-14(6-4-13)16(20)18-17-15(19)9-12-7-8-23(21,22)10-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t12-/m1/s1
InChIKeyYPPKVUCRAPOZAZ-GFCCVEGCSA-N
MW338.43 g/mol
LogP1.40
Rot. Bonds4

About N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide

N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide (PubChem CID 8938663) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
PubChem CID8938663
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
SMILESCC(C)c1ccc(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S/c1-11(2)13-3-5-14(6-4-13)16(20)18-17-15(19)9-12-7-8-23(21,22)10-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t12-/m1/s1
InChIKeyYPPKVUCRAPOZAZ-GFCCVEGCSA-N
XLogP1.40
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.40
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-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide
CID 55822290
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
CID 8842048
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
CID 8939037
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544
tert-butyl N-[[4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]carbamoyl]phenyl]methyl]carbamate
CID 8940312
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
4-[(1,3-dioxoisoindol-2-yl)methyl]-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 36750167
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide?
The IUPAC name of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide (CID 8938663) is N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide.
What is the SMILES notation for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide?
The canonical SMILES for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide is CC(C)c1ccc(C(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide?
The InChIKey is YPPKVUCRAPOZAZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11(2)13-3-5-14(6-4-13)16(20)18-17-15(19)9-12-7-8-23(21,22)10-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t12-/m1/s1.
What are the key properties of N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide?
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide has a molecular weight of 338.43 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide is sourced from PubChem (CID 8938663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).