4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium

C13H19N2O5S+ — CID 6939038

IUPAC4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium
SMILESC[C@H](CS(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1
InChIInChI=1S/C13H18N2O5S/c1-11(14-6-8-20-9-7-14)10-21(18,19)13-5-3-2-4-12(13)15(16)17/h2-5,11H,6-10H2,1H3/p+1/t11-/m1/s1
InChIKeyNJDLIXJAIFHRRR-LLVKDONJSA-O
MW315.37 g/mol
LogP-0.33
Rot. Bonds5

About 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium

4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium (PubChem CID 6939038) has the molecular formula C13H19N2O5S+ and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium
PubChem CID6939038
Molecular FormulaC13H19N2O5S+
Molecular Weight315.37 g/mol
Exact Mass315.10
IUPAC Name4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium
SMILESC[C@H](CS(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1
InChIInChI=1S/C13H18N2O5S/c1-11(14-6-8-20-9-7-14)10-21(18,19)13-5-3-2-4-12(13)15(16)17/h2-5,11H,6-10H2,1H3/p+1/t11-/m1/s1
InChIKeyNJDLIXJAIFHRRR-LLVKDONJSA-O
XLogP-0.33
TPSA90.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2908084
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
2-(2-nitrophenyl)sulfonyl-1-(oxolan-3-yl)ethanamine
CID 104754041
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine
CID 64646113
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
CID 64646129
1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
CID 104754042
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
CID 65013335
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium?
The IUPAC name of 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium (CID 6939038) is 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium.
What is the SMILES notation for 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium?
The canonical SMILES for 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium is C[C@H](CS(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1.
What is the InChIKey of 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium?
The InChIKey is NJDLIXJAIFHRRR-LLVKDONJSA-O. The full InChI is InChI=1S/C13H18N2O5S/c1-11(14-6-8-20-9-7-14)10-21(18,19)13-5-3-2-4-12(13)15(16)17/h2-5,11H,6-10H2,1H3/p+1/t11-/m1/s1.
What are the key properties of 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium?
4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium has a molecular weight of 315.37 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium is sourced from PubChem (CID 6939038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).