2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide

C16H15N5O4S — CID 134912402

IUPAC2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide
SMILESCN(C)/C(=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C16H15N5O4S/c1-20(2)16(15(18-17)12-6-4-3-5-7-12)19-26(24,25)14-10-8-13(9-11-14)21(22)23/h3-11H,1-2H3/b19-16-
InChIKeyVJLJLZLYXCAWHS-MNDPQUGUSA-N
MW373.39 g/mol
LogP1.96
Rot. Bonds5

About 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide

2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide (PubChem CID 134912402) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide.

Molecular Properties

Compound Name2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide
PubChem CID134912402
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide
SMILESCN(C)/C(=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=[N+]=[N-])c1ccccc1
InChIInChI=1S/C16H15N5O4S/c1-20(2)16(15(18-17)12-6-4-3-5-7-12)19-26(24,25)14-10-8-13(9-11-14)21(22)23/h3-11H,1-2H3/b19-16-
InChIKeyVJLJLZLYXCAWHS-MNDPQUGUSA-N
XLogP1.96
TPSA129.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide?
The IUPAC name of 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide (CID 134912402) is 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide.
What is the SMILES notation for 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide?
The canonical SMILES for 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide is CN(C)/C(=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide?
The InChIKey is VJLJLZLYXCAWHS-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-20(2)16(15(18-17)12-6-4-3-5-7-12)19-26(24,25)14-10-8-13(9-11-14)21(22)23/h3-11H,1-2H3/b19-16-.
What are the key properties of 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide?
2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide has a molecular weight of 373.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-N,N-dimethyl-N'-(4-nitrophenyl)sulfonyl-2-phenylethanimidamide is sourced from PubChem (CID 134912402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).