(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide

C17H23ClN2O4S — CID 8939037

IUPAC(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
SMILESCC(C)[C@H](C(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4S/c1-11(2)16(13-3-5-14(18)6-4-13)17(22)20-19-15(21)9-12-7-8-25(23,24)10-12/h3-6,11-12,16H,7-10H2,1-2H3,(H,19,21)(H,20,22)/t12-,16-/m0/s1
InChIKeyPLQSWDRHAJFZHY-LRDDRELGSA-N
MW386.90 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide

(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide (PubChem CID 8939037) has the molecular formula C17H23ClN2O4S and a molecular weight of 386.90 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
PubChem CID8939037
Molecular FormulaC17H23ClN2O4S
Molecular Weight386.90 g/mol
Exact Mass386.11
IUPAC Name(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
SMILESCC(C)[C@H](C(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O4S/c1-11(2)16(13-3-5-14(18)6-4-13)17(22)20-19-15(21)9-12-7-8-25(23,24)10-12/h3-6,11-12,16H,7-10H2,1-2H3,(H,19,21)(H,20,22)/t12-,16-/m0/s1
InChIKeyPLQSWDRHAJFZHY-LRDDRELGSA-N
XLogP2.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 52.05
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]-4-propan-2-ylbenzohydrazide
CID 8938663
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
CID 8842048
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide
CID 1489954
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133279
N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55394808
(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9160548
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide
CID 55822290
N-[2-(4-chlorophenyl)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9268417
1-benzyl-3-[1-[2-[2-(1,1-dioxothiolan-3-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 55706244
N'-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842054
5-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 8939920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide (CID 8939037) is (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide is CC(C)[C@H](C(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide?
The InChIKey is PLQSWDRHAJFZHY-LRDDRELGSA-N. The full InChI is InChI=1S/C17H23ClN2O4S/c1-11(2)16(13-3-5-14(18)6-4-13)17(22)20-19-15(21)9-12-7-8-25(23,24)10-12/h3-6,11-12,16H,7-10H2,1-2H3,(H,19,21)(H,20,22)/t12-,16-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide?
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide has a molecular weight of 386.90 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide is sourced from PubChem (CID 8939037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).