2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate

C17H15ClN4O5S — CID 15993415

IUPAC2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate
SMILESCCC(=O)OCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O5S/c1-2-14(23)26-8-7-19-12-9-13(28-11-5-3-10(18)4-6-11)15-16(21-27-20-15)17(12)22(24)25/h3-6,9,19H,2,7-8H2,1H3
InChIKeySISRGUOAAMGZND-UHFFFAOYSA-N
MW422.85 g/mol
LogP4.30
Rot. Bonds8

About 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate

2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate (PubChem CID 15993415) has the molecular formula C17H15ClN4O5S and a molecular weight of 422.85 g/mol. Its IUPAC name is 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate.

Molecular Properties

Compound Name2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate
PubChem CID15993415
Molecular FormulaC17H15ClN4O5S
Molecular Weight422.85 g/mol
Exact Mass422.05
IUPAC Name2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate
SMILESCCC(=O)OCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O5S/c1-2-14(23)26-8-7-19-12-9-13(28-11-5-3-10(18)4-6-11)15-16(21-27-20-15)17(12)22(24)25/h3-6,9,19H,2,7-8H2,1H3
InChIKeySISRGUOAAMGZND-UHFFFAOYSA-N
XLogP4.30
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate?
The IUPAC name of 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate (CID 15993415) is 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate.
What is the SMILES notation for 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate?
The canonical SMILES for 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate is CCC(=O)OCCNc1cc(Sc2ccc(Cl)cc2)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate?
The InChIKey is SISRGUOAAMGZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5S/c1-2-14(23)26-8-7-19-12-9-13(28-11-5-3-10(18)4-6-11)15-16(21-27-20-15)17(12)22(24)25/h3-6,9,19H,2,7-8H2,1H3.
What are the key properties of 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate?
2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate has a molecular weight of 422.85 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-chlorophenyl)sulfanyl-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate is sourced from PubChem (CID 15993415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).