2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide

C10H11N3O3S — CID 5035758

IUPAC2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)CC#N)cc1
InChIInChI=1S/C10H11N3O3S/c1-8-2-4-9(5-3-8)17(15,16)13-12-10(14)6-7-11/h2-5,13H,6H2,1H3,(H,12,14)
InChIKeyOHKASMJLILEYGD-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.22
Rot. Bonds4

About 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide

2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide (PubChem CID 5035758) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide
PubChem CID5035758
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide
SMILESCc1ccc(S(=O)(=O)NNC(=O)CC#N)cc1
InChIInChI=1S/C10H11N3O3S/c1-8-2-4-9(5-3-8)17(15,16)13-12-10(14)6-7-11/h2-5,13H,6H2,1H3,(H,12,14)
InChIKeyOHKASMJLILEYGD-UHFFFAOYSA-N
XLogP0.22
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.22
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 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide?
The IUPAC name of 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide (CID 5035758) is 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide?
The canonical SMILES for 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide is Cc1ccc(S(=O)(=O)NNC(=O)CC#N)cc1.
What is the InChIKey of 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide?
The InChIKey is OHKASMJLILEYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-8-2-4-9(5-3-8)17(15,16)13-12-10(14)6-7-11/h2-5,13H,6H2,1H3,(H,12,14).
What are the key properties of 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide?
2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide has a molecular weight of 253.28 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N'-(4-methylphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 5035758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).