(4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

C19H20N2O6S — CID 1123865

IUPAC(4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20N2O6S/c22-19(27-14-15-6-8-17(9-7-15)21(23)24)16-10-12-20(13-11-16)28(25,26)18-4-2-1-3-5-18/h1-9,16H,10-14H2
InChIKeyGNVGMDBDVQJTSG-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.74
Rot. Bonds6

About (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

(4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 1123865) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID1123865
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20N2O6S/c22-19(27-14-15-6-8-17(9-7-15)21(23)24)16-10-12-20(13-11-16)28(25,26)18-4-2-1-3-5-18/h1-9,16H,10-14H2
InChIKeyGNVGMDBDVQJTSG-UHFFFAOYSA-N
XLogP2.74
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

{1-[(S)-(Benzenesulfonyl-methyl-amino)-phenyl-butyl]-piperidin-4-yl}-propyl-carbamic acid, 4-nitro-benzyl ester
CID 483369
(4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-N-propyl-carbamate
CID 486632
(4-nitrophenyl)methyl N-allyl-N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]carbamate
CID 11467704
(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123
(4-Nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24980253
(4-nitrophenyl)methyl N-allyl-N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483383
4-Nitrobenzyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 1249472
(4-Nitrophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 25354318
ethyl (E)-2-[4-ethenyl-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate
CID 49831625
(3R)-4-(4-toluenesulfonyl)thiomorpholine-3-carboxylic acid 4-nitrobenzyl ester
CID 69417379
benzyl (2S,3S)-2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 154682382
Benzyl 2-[2-(3-fluoropropoxy)ethyl-(2-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 155059953

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 1123865) is (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is GNVGMDBDVQJTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c22-19(27-14-15-6-8-17(9-7-15)21(23)24)16-10-12-20(13-11-16)28(25,26)18-4-2-1-3-5-18/h1-9,16H,10-14H2.
What are the key properties of (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
(4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 1123865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).