5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone

C25H23Cl2N4O9S2- — CID 91223273

IUPAC5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(SOON)c(Cl)cc1NCc1ccco1.NOOSc1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl
InChIInChI=1S/C13H13ClN2O4S.C12H11ClN2O5S/c1-8(17)10-5-13(21-20-19-15)11(14)6-12(10)16-7-9-3-2-4-18-9;13-9-5-10(15-6-7-2-1-3-18-7)8(12(16)17)4-11(9)21-20-19-14/h2-6,16H,7,15H2,1H3;1-5,15H,6,14H2,(H,16,17)/p-1
InChIKeyUBCYHGNVACLCSF-UHFFFAOYSA-M
MW658.52 g/mol
LogP5.31
Rot. Bonds14

About 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone

5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone (PubChem CID 91223273) has the molecular formula C25H23Cl2N4O9S2- and a molecular weight of 658.52 g/mol. Its IUPAC name is 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone.

Molecular Properties

Compound Name5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone
PubChem CID91223273
Molecular FormulaC25H23Cl2N4O9S2-
Molecular Weight658.52 g/mol
Exact Mass657.03
IUPAC Name5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(SOON)c(Cl)cc1NCc1ccco1.NOOSc1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl
InChIInChI=1S/C13H13ClN2O4S.C12H11ClN2O5S/c1-8(17)10-5-13(21-20-19-15)11(14)6-12(10)16-7-9-3-2-4-18-9;13-9-5-10(15-6-7-2-1-3-18-7)8(12(16)17)4-11(9)21-20-19-14/h2-6,16H,7,15H2,1H3;1-5,15H,6,14H2,(H,16,17)/p-1
InChIKeyUBCYHGNVACLCSF-UHFFFAOYSA-M
XLogP5.31
TPSA196.50 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.52
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
5-aminosulfanyl-4-chloro-2-(furan-2-ylmethylamino)-N-(2-hydroxyethyl)benzamide;ethane
CID 143014238
4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid
CID 155747135
CID 68522905
CID 68522905
methyl 5-(benzylamino)-4-chloro-2-(furan-2-ylmethylamino)benzoate
CID 71063330
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
2-(furan-2-ylmethylamino)-5-nitrobenzoate
CID 7202536
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate
CID 46853545
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645

Frequently Asked Questions

What is the IUPAC name of 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone?
The IUPAC name of 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone (CID 91223273) is 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone.
What is the SMILES notation for 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone?
The canonical SMILES for 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone is CC(=O)c1cc(SOON)c(Cl)cc1NCc1ccco1.NOOSc1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl.
What is the InChIKey of 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone?
The InChIKey is UBCYHGNVACLCSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13ClN2O4S.C12H11ClN2O5S/c1-8(17)10-5-13(21-20-19-15)11(14)6-12(10)16-7-9-3-2-4-18-9;13-9-5-10(15-6-7-2-1-3-18-7)8(12(16)17)4-11(9)21-20-19-14/h2-6,16H,7,15H2,1H3;1-5,15H,6,14H2,(H,16,17)/p-1.
What are the key properties of 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone?
5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone has a molecular weight of 658.52 g/mol, XLogP of 5.31, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)benzoate;1-[5-aminoperoxysulfanyl-4-chloro-2-(furan-2-ylmethylamino)phenyl]ethanone is sourced from PubChem (CID 91223273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).