sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate

C28H31Cl2N8NaO6S — CID 18335362

IUPACsodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate
SMILESCCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1.[Na+]
InChIInChI=1S/C28H32Cl2N8O6S.Na/c1-6-36(11-7-8-12-45(42,43)44)18-9-10-23(24(15-18)32-17(2)39)33-34-27-20(16-31)26(28(3,4)5)35-37(27)25-21(29)13-19(38(40)41)14-22(25)30;/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,32,39)(H,42,43,44);/q;+1/p-1/b34-33+;
InChIKeyBZORYPDBXPUHNX-GGTLNOMSSA-M
MW701.57 g/mol
LogP3.79
Rot. Bonds12

About sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate

sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate (PubChem CID 18335362) has the molecular formula C28H31Cl2N8NaO6S and a molecular weight of 701.57 g/mol. Its IUPAC name is sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate
PubChem CID18335362
Molecular FormulaC28H31Cl2N8NaO6S
Molecular Weight701.57 g/mol
Exact Mass700.14
IUPAC Namesodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate
SMILESCCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1.[Na+]
InChIInChI=1S/C28H32Cl2N8O6S.Na/c1-6-36(11-7-8-12-45(42,43)44)18-9-10-23(24(15-18)32-17(2)39)33-34-27-20(16-31)26(28(3,4)5)35-37(27)25-21(29)13-19(38(40)41)14-22(25)30;/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,32,39)(H,42,43,44);/q;+1/p-1/b34-33+;
InChIKeyBZORYPDBXPUHNX-GGTLNOMSSA-M
XLogP3.79
TPSA199.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate?
The IUPAC name of sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate (CID 18335362) is sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate?
The canonical SMILES for sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate is CCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1.[Na+].
What is the InChIKey of sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate?
The InChIKey is BZORYPDBXPUHNX-GGTLNOMSSA-M. The full InChI is InChI=1S/C28H32Cl2N8O6S.Na/c1-6-36(11-7-8-12-45(42,43)44)18-9-10-23(24(15-18)32-17(2)39)33-34-27-20(16-31)26(28(3,4)5)35-37(27)25-21(29)13-19(38(40)41)14-22(25)30;/h9-10,13-15H,6-8,11-12H2,1-5H3,(H,32,39)(H,42,43,44);/q;+1/p-1/b34-33+;.
What are the key properties of sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate?
sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate has a molecular weight of 701.57 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate is sourced from PubChem (CID 18335362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).