(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine

C18H27N3O5S — CID 25415131

IUPAC(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
SMILESCC[C@H]1CN(c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C18H27N3O5S/c1-3-15-13-19(9-10-26-15)17-7-6-16(11-18(17)21(22)23)27(24,25)20-8-4-5-14(2)12-20/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyOFKGHLMWYMYOCU-CABCVRRESA-N
MW397.50 g/mol
LogP2.63
Rot. Bonds5

About (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine

(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine (PubChem CID 25415131) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
PubChem CID25415131
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
SMILESCC[C@H]1CN(c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C18H27N3O5S/c1-3-15-13-19(9-10-26-15)17-7-6-16(11-18(17)21(22)23)27(24,25)20-8-4-5-14(2)12-20/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3/t14-,15+/m1/s1
InChIKeyOFKGHLMWYMYOCU-CABCVRRESA-N
XLogP2.63
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.63
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

(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 100855954
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
CID 36722781
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 9279241
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidine
CID 129419099
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
[(3S)-1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine?
The IUPAC name of (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine (CID 25415131) is (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine.
What is the SMILES notation for (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine?
The canonical SMILES for (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine is CC[C@H]1CN(c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine?
The InChIKey is OFKGHLMWYMYOCU-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-15-13-19(9-10-26-15)17-7-6-16(11-18(17)21(22)23)27(24,25)20-8-4-5-14(2)12-20/h6-7,11,14-15H,3-5,8-10,12-13H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine?
(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine has a molecular weight of 397.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine is sourced from PubChem (CID 25415131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).