4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine

C18H20N2O5S2 — CID 26451934

IUPAC4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine
SMILESCc1ccc(C)c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20N2O5S2/c1-13-3-4-14(2)17(11-13)26-16-6-5-15(20(21)22)12-18(16)27(23,24)19-7-9-25-10-8-19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyFCAHCWQSWQLRMB-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.38
Rot. Bonds5

About 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine

4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine (PubChem CID 26451934) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine
PubChem CID26451934
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine
SMILESCc1ccc(C)c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20N2O5S2/c1-13-3-4-14(2)17(11-13)26-16-6-5-15(20(21)22)12-18(16)27(23,24)19-7-9-25-10-8-19/h3-6,11-12H,7-10H2,1-2H3
InChIKeyFCAHCWQSWQLRMB-UHFFFAOYSA-N
XLogP3.38
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine 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-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
[4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylpiperazin-1-yl]-[4,6-dimethyl-4-(trifluoromethyl)cyclohex-2-en-1-yl]methanone
CID 162558777
1-(2,5-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 5034124
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
N-(4-methylcyclohexyl)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 46797878
N-[1-(5-methylfuran-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 43025711
1-[2-(2,5-dichlorophenoxy)-5-nitrophenyl]sulfonyl-3,5-dimethylpiperazine;1-[2-(2,5-dichlorophenoxy)-5-nitrophenyl]sulfonyl-4-ethylpiperazine;1-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-3,5-dimethylpiperazine;1-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-4-ethylpiperazine;1-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonyl-4-ethylpiperazine
CID 157456673
1-[2-(2,5-dichlorophenoxy)-5-nitrophenyl]sulfonyl-3,5-dimethylpiperazine;1-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-3,5-dimethylpiperazine;1-[2-(2,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-4-ethylpiperazine;1-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonyl-3,5-dimethylpiperazine;1-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonyl-4-ethylpiperazine
CID 159215095
2-methyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 51294925
4-[2-(2,5-dichlorophenyl)sulfanyl-5-nitrophenyl]sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 59549103
4-[2-[2-(3-methylphenyl)pyrrolidin-1-yl]-5-nitrophenyl]sulfonylmorpholine
CID 60526957
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine?
The IUPAC name of 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine (CID 26451934) is 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine?
The canonical SMILES for 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine is Cc1ccc(C)c(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine?
The InChIKey is FCAHCWQSWQLRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-13-3-4-14(2)17(11-13)26-16-6-5-15(20(21)22)12-18(16)27(23,24)19-7-9-25-10-8-19/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine?
4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine has a molecular weight of 408.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenyl)sulfanyl-5-nitrophenyl]sulfonylmorpholine is sourced from PubChem (CID 26451934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).