(4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C21H22N2O8S — CID 24980253

IUPAC(4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N2O8S/c1-30-21(25)18-4-2-3-5-19(18)32(28,29)22-12-10-16(11-13-22)20(24)31-14-15-6-8-17(9-7-15)23(26)27/h2-9,16H,10-14H2,1H3
InChIKeyMXZRJGZSOJQSQX-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.53
Rot. Bonds7

About (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

(4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24980253) has the molecular formula C21H22N2O8S and a molecular weight of 462.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24980253
Molecular FormulaC21H22N2O8S
Molecular Weight462.48 g/mol
Exact Mass462.11
IUPAC Name(4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N2O8S/c1-30-21(25)18-4-2-3-5-19(18)32(28,29)22-12-10-16(11-13-22)20(24)31-14-15-6-8-17(9-7-15)23(26)27/h2-9,16H,10-14H2,1H3
InChIKeyMXZRJGZSOJQSQX-UHFFFAOYSA-N
XLogP2.53
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.53
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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Related Compounds

4-Nitrobenzyl 1-(phenylsulfonyl)piperidine-4-carboxylate
CID 1123865
Methyl 3-nitro-4-[4-(phenylsulfonyl)piperazino]benzenecarboxylate
CID 3597986
Methyl 4-[4-(mesitylsulfonyl)piperazino]-3-nitrobenzenecarboxylate
CID 5180144
Ethyl 4-({benzyl[(3-nitrophenyl)sulfonyl]amino}methyl)benzoate
CID 12005641
(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123
Methyl 4-{4-[(4-methylphenyl)sulfonyl]piperazino}-3-nitrobenzenecarboxylate
CID 2765765
Ethyl 4-({(4-methylbenzyl)[(3-nitrophenyl)sulfonyl]amino}methyl)benzoate
CID 12005644
(2R,3S,8S)-3-Benzoyloxy-8-(4-nitro-benzenesulfonyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44343036
4-Nitrobenzyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 1249472
[2-(4-nitrophenyl)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2358574
Ethyl 4-({N-[(4-fluorophenyl)methyl]4-nitrobenzenesulfonamido}methyl)benzoate
CID 4182886
Ethyl 4-[[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 15992124

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 24980253) is (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is MXZRJGZSOJQSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8S/c1-30-21(25)18-4-2-3-5-19(18)32(28,29)22-12-10-16(11-13-22)20(24)31-14-15-6-8-17(9-7-15)23(26)27/h2-9,16H,10-14H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
(4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24980253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).