4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine

C13H18N2O6S — CID 90002077

IUPAC4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine
SMILESCS(=O)(=O)c1cc(OCCN2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O6S/c1-22(18,19)13-9-11(15(16)17)8-12(10-13)21-7-4-14-2-5-20-6-3-14/h8-10H,2-7H2,1H3
InChIKeyRVMADYALIATBHW-UHFFFAOYSA-N
MW330.36 g/mol
LogP0.71
Rot. Bonds6

About 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine

4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine (PubChem CID 90002077) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine.

Molecular Properties

Compound Name4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine
PubChem CID90002077
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine
SMILESCS(=O)(=O)c1cc(OCCN2CCOCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O6S/c1-22(18,19)13-9-11(15(16)17)8-12(10-13)21-7-4-14-2-5-20-6-3-14/h8-10H,2-7H2,1H3
InChIKeyRVMADYALIATBHW-UHFFFAOYSA-N
XLogP0.71
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.71
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-(2-chloro-3-fluoro-5-nitrophenoxy)ethyl]morpholine
CID 118961391
4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine
CID 90159523
3-nitro-5-(2-piperidin-1-ylethoxy)aniline
CID 80870989
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
formic acid;4-[2-[6-(3-methylsulfonylphenyl)naphthalen-2-yl]oxyethyl]morpholine
CID 172911293
1-[2-(2-morpholin-4-ylethoxy)-5-nitrophenyl]ethanol
CID 116541854
N-ethyl-3-nitro-5-(2-piperidin-1-ylethoxy)aniline
CID 80879267
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
2-fluoro-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-nitroaniline
CID 48557266
4-bromo-5-(2-morpholin-4-ylethoxy)-2-nitroaniline
CID 168991995
4-[2-[3-chloro-4-[1-(4-methylsulfonylphenyl)imidazol-2-yl]phenoxy]ethyl]morpholine
CID 141085109
6-methylsulfonyl-N-[5-(2-morpholin-4-ylethoxy)-2,3-dihydro-1H-inden-2-yl]quinazolin-4-amine
CID 123549718

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine?
The IUPAC name of 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine (CID 90002077) is 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine.
What is the SMILES notation for 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine?
The canonical SMILES for 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine is CS(=O)(=O)c1cc(OCCN2CCOCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine?
The InChIKey is RVMADYALIATBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-22(18,19)13-9-11(15(16)17)8-12(10-13)21-7-4-14-2-5-20-6-3-14/h8-10H,2-7H2,1H3.
What are the key properties of 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine?
4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine has a molecular weight of 330.36 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylsulfonyl-5-nitrophenoxy)ethyl]morpholine is sourced from PubChem (CID 90002077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).