ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate

C22H28N2O6S2 — CID 121429504

IUPACethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N2O6S2/c1-5-17-7-9-18(10-8-17)23(14-16(3)4)32(28,29)19-11-12-20(24(26)27)21(13-19)31-15-22(25)30-6-2/h7-13,16H,5-6,14-15H2,1-4H3
InChIKeyRAMXTSMYSJRICP-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.66
Rot. Bonds11

About ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate

ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate (PubChem CID 121429504) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
PubChem CID121429504
Molecular FormulaC22H28N2O6S2
Molecular Weight480.61 g/mol
Exact Mass480.14
IUPAC Nameethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H28N2O6S2/c1-5-17-7-9-18(10-8-17)23(14-16(3)4)32(28,29)19-11-12-20(24(26)27)21(13-19)31-15-22(25)30-6-2/h7-13,16H,5-6,14-15H2,1-4H3
InChIKeyRAMXTSMYSJRICP-UHFFFAOYSA-N
XLogP4.66
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.66
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'}

Analyze ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-fluorophenyl] carbamate
CID 174868031
ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 47029549
2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
CID 86731598
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
N-(4-ethylphenyl)-4-[(4-methyloxan-4-yl)methylamino]-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 121414586
ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate
CID 43618245
ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate
CID 70548209
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414093
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate (CID 121429504) is ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
The InChIKey is RAMXTSMYSJRICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-5-17-7-9-18(10-8-17)23(14-16(3)4)32(28,29)19-11-12-20(24(26)27)21(13-19)31-15-22(25)30-6-2/h7-13,16H,5-6,14-15H2,1-4H3.
What are the key properties of ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate?
ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate has a molecular weight of 480.61 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 121429504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).