N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide

C20H23N3O6S — CID 26863026

IUPACN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C20H23N3O6S/c1-14-12-22(13-15(2)29-14)30(27,28)18-9-7-17(8-10-18)21-20(24)11-16-5-3-4-6-19(16)23(25)26/h3-10,14-15H,11-13H2,1-2H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyKHWMQJDRIYENQM-GJZGRUSLSA-N
MW433.49 g/mol
LogP2.57
Rot. Bonds6

About N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide

N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide (PubChem CID 26863026) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
PubChem CID26863026
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC NameN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)C[C@H](C)O1
InChIInChI=1S/C20H23N3O6S/c1-14-12-22(13-15(2)29-14)30(27,28)18-9-7-17(8-10-18)21-20(24)11-16-5-3-4-6-19(16)23(25)26/h3-10,14-15H,11-13H2,1-2H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyKHWMQJDRIYENQM-GJZGRUSLSA-N
XLogP2.57
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

N-(4-methylsulfonylphenyl)-2-(2-nitrophenyl)acetamide
CID 51154622
3-(benzenesulfonyl)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propanamide
CID 26918163
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-thiophen-3-ylacetamide
CID 31302164
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(2-nitrophenyl)ethanone
CID 876656
[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42967904
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 112767043
2-(2-bromoanilino)-N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
CID 42069205
2-(2-bromoanilino)-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]acetamide
CID 42069203
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-(2-nitrophenyl)acetamide
CID 24646123
2-(4-bromoanilino)-N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]acetamide
CID 43015942
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide (CID 26863026) is N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide is C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide?
The InChIKey is KHWMQJDRIYENQM-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-14-12-22(13-15(2)29-14)30(27,28)18-9-7-17(8-10-18)21-20(24)11-16-5-3-4-6-19(16)23(25)26/h3-10,14-15H,11-13H2,1-2H3,(H,21,24)/t14-,15-/m0/s1.
What are the key properties of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide?
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 433.49 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 26863026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).