ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate

C18H20N2O6S2 — CID 26471860

IUPACethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6S2/c1-3-19(14-8-6-5-7-9-14)28(24,25)15-10-11-17(16(12-15)20(22)23)27-13-18(21)26-4-2/h5-12H,3-4,13H2,1-2H3
InChIKeyGRMRXLUDCRCQPS-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.47
Rot. Bonds9

About ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate

ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate (PubChem CID 26471860) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
PubChem CID26471860
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Nameethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6S2/c1-3-19(14-8-6-5-7-9-14)28(24,25)15-10-11-17(16(12-15)20(22)23)27-13-18(21)26-4-2/h5-12H,3-4,13H2,1-2H3
InChIKeyGRMRXLUDCRCQPS-UHFFFAOYSA-N
XLogP3.47
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
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CID 9283060
ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 121429504
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
1-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]piperidine-4-carboxamide
CID 55346674
ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate
CID 43618245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate (CID 26471860) is ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
The InChIKey is GRMRXLUDCRCQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-3-19(14-8-6-5-7-9-14)28(24,25)15-10-11-17(16(12-15)20(22)23)27-13-18(21)26-4-2/h5-12H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate has a molecular weight of 424.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 26471860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).