ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate

C16H24N2O6S2 — CID 46371372

IUPACethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(SCC(=O)OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O6S2/c1-4-9-17(10-5-2)26(22,23)13-7-8-15(14(11-13)18(20)21)25-12-16(19)24-6-3/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyKJDLWGALXIVWHB-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.06
Rot. Bonds11

About ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate

ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate (PubChem CID 46371372) has the molecular formula C16H24N2O6S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
PubChem CID46371372
Molecular FormulaC16H24N2O6S2
Molecular Weight404.51 g/mol
Exact Mass404.11
IUPAC Nameethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(SCC(=O)OCC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O6S2/c1-4-9-17(10-5-2)26(22,23)13-7-8-15(14(11-13)18(20)21)25-12-16(19)24-6-3/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyKJDLWGALXIVWHB-UHFFFAOYSA-N
XLogP3.06
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.06
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-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 47029549
ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate
CID 43618245
ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 121429504
ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate
CID 97099523
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
CID 28588158
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate (CID 46371372) is ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate is CCCN(CCC)S(=O)(=O)c1ccc(SCC(=O)OCC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate?
The InChIKey is KJDLWGALXIVWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S2/c1-4-9-17(10-5-2)26(22,23)13-7-8-15(14(11-13)18(20)21)25-12-16(19)24-6-3/h7-8,11H,4-6,9-10,12H2,1-3H3.
What are the key properties of ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate has a molecular weight of 404.51 g/mol, XLogP of 3.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 46371372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).