1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid

C18H25N3O7S — CID 3833877

IUPAC1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCC1CN(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C18H25N3O7S/c1-12-10-19(11-13(2)28-12)16-4-3-15(9-17(16)21(24)25)29(26,27)20-7-5-14(6-8-20)18(22)23/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,22,23)
InChIKeyYMGASQFYYDUPTE-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.69
Rot. Bonds5

About 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid

1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 3833877) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID3833877
Molecular FormulaC18H25N3O7S
Molecular Weight427.48 g/mol
Exact Mass427.14
IUPAC Name1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
SMILESCC1CN(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C18H25N3O7S/c1-12-10-19(11-13(2)28-12)16-4-3-15(9-17(16)21(24)25)29(26,27)20-7-5-14(6-8-20)18(22)23/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,22,23)
InChIKeyYMGASQFYYDUPTE-UHFFFAOYSA-N
XLogP1.69
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R,6R)-2,6-dimethyl-4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)morpholine
CID 8933248
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 9186405
1-(3-chloro-4-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylic acid
CID 45290860
[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)azetidin-3-yl]methanol
CID 75455060
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 82846589
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N-pentan-2-ylpiperidine-4-carboxamide
CID 24639365
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid (CID 3833877) is 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid is CC1CN(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2[N+](=O)[O-])CC(C)O1.
What is the InChIKey of 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is YMGASQFYYDUPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7S/c1-12-10-19(11-13(2)28-12)16-4-3-15(9-17(16)21(24)25)29(26,27)20-7-5-14(6-8-20)18(22)23/h3-4,9,12-14H,5-8,10-11H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid?
1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 3833877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).