ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate

C18H25N3O7S — CID 2883296

IUPACethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H25N3O7S/c1-2-28-18(22)14-5-7-19(8-6-14)16-4-3-15(21(23)24)13-17(16)29(25,26)20-9-11-27-12-10-20/h3-4,13-14H,2,5-12H2,1H3
InChIKeyGEMIGBIGBWHAOJ-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.40
Rot. Bonds6

About ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate

ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate (PubChem CID 2883296) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate
PubChem CID2883296
Molecular FormulaC18H25N3O7S
Molecular Weight427.48 g/mol
Exact Mass427.14
IUPAC Nameethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C18H25N3O7S/c1-2-28-18(22)14-5-7-19(8-6-14)16-4-3-15(21(23)24)13-17(16)29(25,26)20-9-11-27-12-10-20/h3-4,13-14H,2,5-12H2,1H3
InChIKeyGEMIGBIGBWHAOJ-UHFFFAOYSA-N
XLogP1.40
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[(2-nitrophenyl)sulfonyl]-4-piperidinecarboxylate
CID 818667
4-[2-(4-Ethylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
CID 558538
4-{[2-(4-Methyl-1-piperazinyl)-5-nitrophenyl]sulfonyl}morpholine
CID 2920401
1-[4-(Morpholine-4-sulfonyl)-2-nitrophenyl]piperidine-4-carboxylic acid
CID 3862082
Morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
2-Morpholin-4-yl-5-nitrobenzenesulfonamide
CID 44586078
4-({1-[(2-Nitrophenyl)sulfonyl]-4-piperidinyl}carbonyl)morpholine
CID 1190339
Cambridge id 6963972
CID 2920890
4-[2-(4-Benzylpiperazin-1-yl)-5-nitrophenyl]sulfonylmorpholine
CID 2906262
1-Morpholin-4-yl-2-(morpholin-4-ylsulfonyl)-4-nitrobenzene
CID 3897576
1-[(4-Morpholino-3-nitrophenyl)sulfonyl]-4-piperidinecarboxylic acid
CID 4341783
1-(2,6-Dimethylmorpholin-4-yl)-4-nitro-2-(piperidylsulfonyl)benzene
CID 2922038

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate (CID 2883296) is ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is GEMIGBIGBWHAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7S/c1-2-28-18(22)14-5-7-19(8-6-14)16-4-3-15(21(23)24)13-17(16)29(25,26)20-9-11-27-12-10-20/h3-4,13-14H,2,5-12H2,1H3.
What are the key properties of ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate?
ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 2883296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).