4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine

C13H18N2O5S — CID 2928740

IUPAC4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine
SMILESCC(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C13H18N2O5S/c1-11(14-6-8-20-9-7-14)10-21(18,19)13-4-2-12(3-5-13)15(16)17/h2-5,11H,6-10H2,1H3
InChIKeyHINAWLPGHRVDCQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.09
Rot. Bonds5

About 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine

4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine (PubChem CID 2928740) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine.

Molecular Properties

Compound Name4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine
PubChem CID2928740
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine
SMILESCC(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C13H18N2O5S/c1-11(14-6-8-20-9-7-14)10-21(18,19)13-4-2-12(3-5-13)15(16)17/h2-5,11H,6-10H2,1H3
InChIKeyHINAWLPGHRVDCQ-UHFFFAOYSA-N
XLogP1.09
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.09
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'}

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Related Compounds

4-[(2R)-2-morpholin-4-ylpropyl]sulfonylaniline
CID 6939042
4-[1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2908084
(3S)-3-methyl-1-[(2S)-1-(4-nitrophenyl)sulfonylpropan-2-yl]piperidine
CID 7376357
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
2-morpholin-4-yl-2-(4-nitrophenyl)ethanesulfonyl fluoride
CID 162406640
4-[1-(4-nitrophenyl)sulfanylethyl]morpholine
CID 19779513
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
N-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 7110868
2-morpholin-4-yl-2-(4-nitrophenyl)ethanamine
CID 82041960
1-[(2R)-3-(4-nitrophenyl)sulfonyl-2-pyrrolidin-1-ylpropyl]pyrrolidine
CID 2209059
(2R)-3-(4-bromophenyl)sulfonyl-2-methyl-N-[(2S)-2-morpholin-4-ylpropyl]propanamide
CID 96537490

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine?
The IUPAC name of 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine (CID 2928740) is 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine.
What is the SMILES notation for 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine?
The canonical SMILES for 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine is CC(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOCC1.
What is the InChIKey of 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine?
The InChIKey is HINAWLPGHRVDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-11(14-6-8-20-9-7-14)10-21(18,19)13-4-2-12(3-5-13)15(16)17/h2-5,11H,6-10H2,1H3.
What are the key properties of 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine?
4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine has a molecular weight of 314.36 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-nitrophenyl)sulfonylpropan-2-yl]morpholine is sourced from PubChem (CID 2928740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).