4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid

C28H34Cl2N8O4S — CID 13007626

IUPAC4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid
SMILESCCN(CCCCS(=O)(=O)O)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(N)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C28H34Cl2N8O4S/c1-6-37(11-7-8-12-43(40,41)42)19-9-10-23(24(15-19)33-17(2)39)34-35-27-20(16-31)26(28(3,4)5)36-38(27)25-21(29)13-18(32)14-22(25)30/h9-10,13-15H,6-8,11-12,32H2,1-5H3,(H,33,39)(H,40,41,42)/b35-34+
InChIKeyAWFAWCPEAQSRBN-XAHDOWKMSA-N
MW649.61 g/mol
LogP6.80
Rot. Bonds11

About 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid

4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid (PubChem CID 13007626) has the molecular formula C28H34Cl2N8O4S and a molecular weight of 649.61 g/mol. Its IUPAC name is 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid
PubChem CID13007626
Molecular FormulaC28H34Cl2N8O4S
Molecular Weight649.61 g/mol
Exact Mass648.18
IUPAC Name4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid
SMILESCCN(CCCCS(=O)(=O)O)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(N)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C28H34Cl2N8O4S/c1-6-37(11-7-8-12-43(40,41)42)19-9-10-23(24(15-19)33-17(2)39)34-35-27-20(16-31)26(28(3,4)5)36-38(27)25-21(29)13-18(32)14-22(25)30/h9-10,13-15H,6-8,11-12,32H2,1-5H3,(H,33,39)(H,40,41,42)/b35-34+
InChIKeyAWFAWCPEAQSRBN-XAHDOWKMSA-N
XLogP6.80
TPSA179.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid?
The IUPAC name of 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid (CID 13007626) is 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid is CCN(CCCCS(=O)(=O)O)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(N)cc2Cl)c(NC(C)=O)c1.
What is the InChIKey of 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid?
The InChIKey is AWFAWCPEAQSRBN-XAHDOWKMSA-N. The full InChI is InChI=1S/C28H34Cl2N8O4S/c1-6-37(11-7-8-12-43(40,41)42)19-9-10-23(24(15-19)33-17(2)39)34-35-27-20(16-31)26(28(3,4)5)36-38(27)25-21(29)13-18(32)14-22(25)30/h9-10,13-15H,6-8,11-12,32H2,1-5H3,(H,33,39)(H,40,41,42)/b35-34+.
What are the key properties of 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid?
4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid has a molecular weight of 649.61 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid is sourced from PubChem (CID 13007626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).