4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine

C17H25N3O5S — CID 9279241

IUPAC4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H25N3O5S/c1-13-9-14(2)12-19(11-13)26(23,24)15-3-4-16(17(10-15)20(21)22)18-5-7-25-8-6-18/h3-4,10,13-14H,5-9,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyMNPLYTVTQAJHFY-ZIAGYGMSSA-N
MW383.47 g/mol
LogP2.10
Rot. Bonds4

About 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine

4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine (PubChem CID 9279241) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
PubChem CID9279241
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H25N3O5S/c1-13-9-14(2)12-19(11-13)26(23,24)15-3-4-16(17(10-15)20(21)22)18-5-7-25-8-6-18/h3-4,10,13-14H,5-9,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyMNPLYTVTQAJHFY-ZIAGYGMSSA-N
XLogP2.10
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.10
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-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane
CID 42962412
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-propylpiperazin-4-ium
CID 9182271
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]phenol
CID 4811270
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 25415131
(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
(3R)-1-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 100855954
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]benzotriazole
CID 9212250

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine?
The IUPAC name of 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine (CID 9279241) is 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine?
The InChIKey is MNPLYTVTQAJHFY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-13-9-14(2)12-19(11-13)26(23,24)15-3-4-16(17(10-15)20(21)22)18-5-7-25-8-6-18/h3-4,10,13-14H,5-9,11-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine?
4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine has a molecular weight of 383.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine is sourced from PubChem (CID 9279241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).