(2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

C18H22ClN3O8S — CID 3411357

IUPAC(2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCOCC1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C18H22ClN3O8S/c19-15-2-1-14(22(25)26)11-16(15)31(27,28)21-5-3-13(4-6-21)18(24)30-12-17(23)20-7-9-29-10-8-20/h1-2,11,13H,3-10,12H2
InChIKeyYALWPSWEINUCSN-UHFFFAOYSA-N
MW475.91 g/mol
LogP1.05
Rot. Bonds6

About (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

(2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3411357) has the molecular formula C18H22ClN3O8S and a molecular weight of 475.91 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3411357
Molecular FormulaC18H22ClN3O8S
Molecular Weight475.91 g/mol
Exact Mass475.08
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)N1CCOCC1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C18H22ClN3O8S/c19-15-2-1-14(22(25)26)11-16(15)31(27,28)21-5-3-13(4-6-21)18(24)30-12-17(23)20-7-9-29-10-8-20/h1-2,11,13H,3-10,12H2
InChIKeyYALWPSWEINUCSN-UHFFFAOYSA-N
XLogP1.05
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 3411357) is (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is O=C(OCC(=O)N1CCOCC1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is YALWPSWEINUCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O8S/c19-15-2-1-14(22(25)26)11-16(15)31(27,28)21-5-3-13(4-6-21)18(24)30-12-17(23)20-7-9-29-10-8-20/h1-2,11,13H,3-10,12H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
(2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 475.91 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3411357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).