[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate

C24H22N2O7S — CID 1347495

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H22N2O7S/c27-23(20-6-3-7-21(14-20)26(29)30)16-33-24(28)18-10-12-25(13-11-18)34(31,32)22-9-8-17-4-1-2-5-19(17)15-22/h1-9,14-15,18H,10-13,16H2
InChIKeyYUCSIRVTQKNSRF-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.57
Rot. Bonds7

About [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 1347495) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID1347495
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H22N2O7S/c27-23(20-6-3-7-21(14-20)26(29)30)16-33-24(28)18-10-12-25(13-11-18)34(31,32)22-9-8-17-4-1-2-5-19(17)15-22/h1-9,14-15,18H,10-13,16H2
InChIKeyYUCSIRVTQKNSRF-UHFFFAOYSA-N
XLogP3.57
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
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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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1158068
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825049
[3-(1-methoxyethenyl)phenyl]methyl 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 123309908
ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825083
[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 4233915
(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone
CID 3566941
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
(5-methyl-1,2-oxazol-3-yl)methyl 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 27543624
phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2560081
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049313
N-(2-hydroxyethyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 3911093

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate (CID 1347495) is [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is YUCSIRVTQKNSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c27-23(20-6-3-7-21(14-20)26(29)30)16-33-24(28)18-10-12-25(13-11-18)34(31,32)22-9-8-17-4-1-2-5-19(17)15-22/h1-9,14-15,18H,10-13,16H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 482.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 1347495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).