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

C14H16ClN3O7S — CID 5192929

IUPAC(2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESNC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H16ClN3O7S/c15-11-2-1-10(18(21)22)7-12(11)26(23,24)17-5-3-9(4-6-17)14(20)25-8-13(16)19/h1-2,7,9H,3-6,8H2,(H2,16,19)
InChIKeyYETLPLKCGXVCJY-UHFFFAOYSA-N
MW405.82 g/mol
LogP0.68
Rot. Bonds6

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

(2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 5192929) has the molecular formula C14H16ClN3O7S and a molecular weight of 405.82 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID5192929
Molecular FormulaC14H16ClN3O7S
Molecular Weight405.82 g/mol
Exact Mass405.04
IUPAC Name(2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESNC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H16ClN3O7S/c15-11-2-1-10(18(21)22)7-12(11)26(23,24)17-5-3-9(4-6-17)14(20)25-8-13(16)19/h1-2,7,9H,3-6,8H2,(H2,16,19)
InChIKeyYETLPLKCGXVCJY-UHFFFAOYSA-N
XLogP0.68
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 50.68
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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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 5192929) is (2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of (2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is YETLPLKCGXVCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O7S/c15-11-2-1-10(18(21)22)7-12(11)26(23,24)17-5-3-9(4-6-17)14(20)25-8-13(16)19/h1-2,7,9H,3-6,8H2,(H2,16,19).
What are the key properties of (2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
(2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 405.82 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 5192929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).