[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

C18H26N4O6S — CID 51937054

IUPAC[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O6S/c1-13-4-5-16(10-17(13)22(24)25)18(23)19-6-8-20(9-7-19)29(26,27)21-11-14(2)28-15(3)12-21/h4-5,10,14-15H,6-9,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyNXZFJOUGXXQTFE-GJZGRUSLSA-N
MW426.50 g/mol
LogP1.02
Rot. Bonds4

About [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 51937054) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID51937054
Molecular FormulaC18H26N4O6S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Name[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O6S/c1-13-4-5-16(10-17(13)22(24)25)18(23)19-6-8-20(9-7-19)29(26,27)21-11-14(2)28-15(3)12-21/h4-5,10,14-15H,6-9,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyNXZFJOUGXXQTFE-GJZGRUSLSA-N
XLogP1.02
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.02
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,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 51937047
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 46452768
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-3-nitrophenyl)methanone
CID 81486037
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16962575
(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999434
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[2-(1-aminoethyl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81487374

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (CID 51937054) is [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is NXZFJOUGXXQTFE-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-13-4-5-16(10-17(13)22(24)25)18(23)19-6-8-20(9-7-19)29(26,27)21-11-14(2)28-15(3)12-21/h4-5,10,14-15H,6-9,11-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 426.50 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 51937054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).