ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate

C10H12ClN3O4S — CID 90698371

IUPACethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate
SMILESCCOC(=O)C(Cl)/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H12ClN3O4S/c1-2-18-10(15)9(11)14-13-7-3-5-8(6-4-7)19(12,16)17/h3-6,9H,2H2,1H3,(H2,12,16,17)/b14-13+
InChIKeyHJFIPIYEAMVECL-BUHFOSPRSA-N
MW305.74 g/mol
LogP1.55
Rot. Bonds5

About ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate

ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate (PubChem CID 90698371) has the molecular formula C10H12ClN3O4S and a molecular weight of 305.74 g/mol. Its IUPAC name is ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate
PubChem CID90698371
Molecular FormulaC10H12ClN3O4S
Molecular Weight305.74 g/mol
Exact Mass305.02
IUPAC Nameethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate
SMILESCCOC(=O)C(Cl)/N=N/c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C10H12ClN3O4S/c1-2-18-10(15)9(11)14-13-7-3-5-8(6-4-7)19(12,16)17/h3-6,9H,2H2,1H3,(H2,12,16,17)/b14-13+
InChIKeyHJFIPIYEAMVECL-BUHFOSPRSA-N
XLogP1.55
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate?
The IUPAC name of ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate (CID 90698371) is ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate.
What is the SMILES notation for ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate?
The canonical SMILES for ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate is CCOC(=O)C(Cl)/N=N/c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate?
The InChIKey is HJFIPIYEAMVECL-BUHFOSPRSA-N. The full InChI is InChI=1S/C10H12ClN3O4S/c1-2-18-10(15)9(11)14-13-7-3-5-8(6-4-7)19(12,16)17/h3-6,9H,2H2,1H3,(H2,12,16,17)/b14-13+.
What are the key properties of ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate?
ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate has a molecular weight of 305.74 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate is sourced from PubChem (CID 90698371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).