2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine

C16H15N7O4S — CID 171855234

IUPAC2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(/N=N/C2C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C16H15N7O4S/c17-16(18)22-28(26,27)12-8-6-10(7-9-12)19-20-13-14(24)21-23(15(13)25)11-4-2-1-3-5-11/h1-9,13H,(H,21,24)(H4,17,18,22)/b20-19+
InChIKeyDZBCLPOADKZHMT-FMQUCBEESA-N
MW401.41 g/mol
LogP0.18
Rot. Bonds5

About 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine

2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine (PubChem CID 171855234) has the molecular formula C16H15N7O4S and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine
PubChem CID171855234
Molecular FormulaC16H15N7O4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(/N=N/C2C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C16H15N7O4S/c17-16(18)22-28(26,27)12-8-6-10(7-9-12)19-20-13-14(24)21-23(15(13)25)11-4-2-1-3-5-11/h1-9,13H,(H,21,24)(H4,17,18,22)/b20-19+
InChIKeyDZBCLPOADKZHMT-FMQUCBEESA-N
XLogP0.18
TPSA172.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine (CID 171855234) is 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine is NC(N)=NS(=O)(=O)c1ccc(/N=N/C2C(=O)NN(c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine?
The InChIKey is DZBCLPOADKZHMT-FMQUCBEESA-N. The full InChI is InChI=1S/C16H15N7O4S/c17-16(18)22-28(26,27)12-8-6-10(7-9-12)19-20-13-14(24)21-23(15(13)25)11-4-2-1-3-5-11/h1-9,13H,(H,21,24)(H4,17,18,22)/b20-19+.
What are the key properties of 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine?
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine has a molecular weight of 401.41 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-yl)diazenyl]phenyl]sulfonylguanidine is sourced from PubChem (CID 171855234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).