methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate

C13H16N2O7S2 — CID 12005639

IUPACmethyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O7S2/c1-21-13(16)9-23-12-3-2-10(8-11(12)15(17)18)24(19,20)14-4-6-22-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyMKLPGAGSNQJWDX-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.88
Rot. Bonds6

About methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate

methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate (PubChem CID 12005639) has the molecular formula C13H16N2O7S2 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate
PubChem CID12005639
Molecular FormulaC13H16N2O7S2
Molecular Weight376.41 g/mol
Exact Mass376.04
IUPAC Namemethyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O7S2/c1-21-13(16)9-23-12-3-2-10(8-11(12)15(17)18)24(19,20)14-4-6-22-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyMKLPGAGSNQJWDX-UHFFFAOYSA-N
XLogP0.88
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-(4-morpholin-4-ylsulfonyl-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

4-{3-[(4-Fluoro-3-nitrophenyl)sulfonyl]propyl}morpholine
CID 567611
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
4-[3-(4-Fluoro-3-nitrophenyl)sulfonylpropyl]morpholine;hydrochloride
CID 16192809
4-[1-(2-Nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2908084
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
Ethyl 2-{[2-nitro-4-(piperidine-1-sulfonyl)phenyl]sulfanyl}acetate
CID 9551052

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate (CID 12005639) is methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate is COC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate?
The InChIKey is MKLPGAGSNQJWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S2/c1-21-13(16)9-23-12-3-2-10(8-11(12)15(17)18)24(19,20)14-4-6-22-7-5-14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate?
methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate has a molecular weight of 376.41 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 12005639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).