4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide

C17H24N2O4S — CID 8938609

IUPAC4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)14-6-4-13(5-7-14)16(21)19-18-15(20)10-12-8-9-24(22,23)11-12/h4-7,12H,8-11H2,1-3H3,(H,18,20)(H,19,21)/t12-/m0/s1
InChIKeySNUJYEVAZQHZGA-LBPRGKRZSA-N
MW352.46 g/mol
LogP1.57
Rot. Bonds3

About 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide

4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide (PubChem CID 8938609) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
PubChem CID8938609
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H24N2O4S/c1-17(2,3)14-6-4-13(5-7-14)16(21)19-18-15(20)10-12-8-9-24(22,23)11-12/h4-7,12H,8-11H2,1-3H3,(H,18,20)(H,19,21)/t12-/m0/s1
InChIKeySNUJYEVAZQHZGA-LBPRGKRZSA-N
XLogP1.57
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide?
The IUPAC name of 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide (CID 8938609) is 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide?
The InChIKey is SNUJYEVAZQHZGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-17(2,3)14-6-4-13(5-7-14)16(21)19-18-15(20)10-12-8-9-24(22,23)11-12/h4-7,12H,8-11H2,1-3H3,(H,18,20)(H,19,21)/t12-/m0/s1.
What are the key properties of 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide?
4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide has a molecular weight of 352.46 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide is sourced from PubChem (CID 8938609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).