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

C14H20N2O6S2 — CID 4568691

IUPACethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O6S2/c1-4-15(5-2)24(20,21)11-7-8-13(12(9-11)16(18)19)23-10-14(17)22-6-3/h7-9H,4-6,10H2,1-3H3
InChIKeyBVNRJQUPGFCTOM-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.28
Rot. Bonds9

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

ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate (PubChem CID 4568691) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate
PubChem CID4568691
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Nameethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O6S2/c1-4-15(5-2)24(20,21)11-7-8-13(12(9-11)16(18)19)23-10-14(17)22-6-3/h7-9H,4-6,10H2,1-3H3
InChIKeyBVNRJQUPGFCTOM-UHFFFAOYSA-N
XLogP2.28
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.28
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

4-(2-Hydroxyethylsulfanyl)-3-nitrobenzenesulfonamide
CID 4842634
4-[(3-Hydroxypropyl)sulfanyl]-3-nitrobenzene-1-sulfonamide
CID 13960362
2-(2-Nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylethanol
CID 4780876
2-{[4-(Morpholine-4-sulfonyl)-2-nitrophenyl]sulfanyl}propanoic acid
CID 3707753
Methyl {[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]thio}acetate
CID 4325408
Ethyl 2-({4-[(4-methylpiperidin-1-YL)sulfonyl]-2-nitrophenyl}sulfanyl)acetate
CID 4386265
Methyl {[4-(morpholin-4-ylsulfonyl)-2-nitrophenyl]thio}acetate
CID 12005639
4-(3-Hydroxypropylsulfonyl)-3-nitrobenzenesulfonamide
CID 13960365
Ethyl 2-({4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl}sulfanyl)acetate
CID 4158516
Methyl 2-({4-[(4-methylpiperidin-1-YL)sulfonyl]-2-nitrophenyl}sulfanyl)acetate
CID 4411162
Ethyl {[2-nitro-4-(pyrrolidin-1-ylsulfonyl)phenyl]thio}acetate
CID 4458438
2-{4-[(2-Methylpropyl)sulfanyl]-3-nitrobenzenesulfonamido}acetic acid
CID 4992784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate (CID 4568691) is ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate?
The InChIKey is BVNRJQUPGFCTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-4-15(5-2)24(20,21)11-7-8-13(12(9-11)16(18)19)23-10-14(17)22-6-3/h7-9H,4-6,10H2,1-3H3.
What are the key properties of ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate has a molecular weight of 376.46 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 4568691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).