4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide

C11H12N8O5S — CID 171855247

IUPAC4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide
SMILESNC(=O)N1NC(=O)C(/N=N/c2ccc(S(=O)(=O)N=C(N)N)cc2)C1=O
InChIInChI=1S/C11H12N8O5S/c12-10(13)18-25(23,24)6-3-1-5(2-4-6)15-16-7-8(20)17-19(9(7)21)11(14)22/h1-4,7H,(H2,14,22)(H,17,20)(H4,12,13,18)/b16-15+
InChIKeyATOIQZLHKOLKCP-FOCLMDBBSA-N
MW368.34 g/mol
LogP-1.95
Rot. Bonds4

About 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide

4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide (PubChem CID 171855247) has the molecular formula C11H12N8O5S and a molecular weight of 368.34 g/mol. Its IUPAC name is 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide
PubChem CID171855247
Molecular FormulaC11H12N8O5S
Molecular Weight368.34 g/mol
Exact Mass368.07
IUPAC Name4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide
SMILESNC(=O)N1NC(=O)C(/N=N/c2ccc(S(=O)(=O)N=C(N)N)cc2)C1=O
InChIInChI=1S/C11H12N8O5S/c12-10(13)18-25(23,24)6-3-1-5(2-4-6)15-16-7-8(20)17-19(9(7)21)11(14)22/h1-4,7H,(H2,14,22)(H,17,20)(H4,12,13,18)/b16-15+
InChIKeyATOIQZLHKOLKCP-FOCLMDBBSA-N
XLogP-1.95
TPSA215.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide?
The IUPAC name of 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide (CID 171855247) is 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide?
The canonical SMILES for 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide is NC(=O)N1NC(=O)C(/N=N/c2ccc(S(=O)(=O)N=C(N)N)cc2)C1=O.
What is the InChIKey of 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide?
The InChIKey is ATOIQZLHKOLKCP-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H12N8O5S/c12-10(13)18-25(23,24)6-3-1-5(2-4-6)15-16-7-8(20)17-19(9(7)21)11(14)22/h1-4,7H,(H2,14,22)(H,17,20)(H4,12,13,18)/b16-15+.
What are the key properties of 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide?
4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide has a molecular weight of 368.34 g/mol, XLogP of -1.95, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diaminomethylideneamino)sulfonylphenyl]diazenyl]-3,5-dioxopyrazolidine-1-carboxamide is sourced from PubChem (CID 171855247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).