ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate

C17H24N2O6S2 — CID 4158516

IUPACethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O6S2/c1-3-25-17(20)12-26-16-10-9-14(11-15(16)19(21)22)27(23,24)18(2)13-7-5-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3
InChIKeyIVWIZWPEQQZJRX-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.20
Rot. Bonds8

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

ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate (PubChem CID 4158516) has the molecular formula C17H24N2O6S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
PubChem CID4158516
Molecular FormulaC17H24N2O6S2
Molecular Weight416.52 g/mol
Exact Mass416.11
IUPAC Nameethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O6S2/c1-3-25-17(20)12-26-16-10-9-14(11-15(16)19(21)22)27(23,24)18(2)13-7-5-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3
InChIKeyIVWIZWPEQQZJRX-UHFFFAOYSA-N
XLogP3.20
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.20
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

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
Ethyl ({4-[(diethylamino)sulfonyl]-2-nitrophenyl}thio)acetate
CID 4568691
Methyl {[4-(morpholin-4-ylsulfonyl)-2-nitrophenyl]thio}acetate
CID 12005639
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
Ethyl 2-{[2-nitro-4-(piperidine-1-sulfonyl)phenyl]sulfanyl}acetate
CID 9551052
Ethyl 2-{[4-(dibutylsulfamoyl)-2-nitrophenyl]sulfanyl}acetate
CID 9551053
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 24686187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate (CID 4158516) is ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
The InChIKey is IVWIZWPEQQZJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S2/c1-3-25-17(20)12-26-16-10-9-14(11-15(16)19(21)22)27(23,24)18(2)13-7-5-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3.
What are the key properties of ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate has a molecular weight of 416.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[cyclohexyl(methyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 4158516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).