1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate

C21H24N2O6S — CID 47076075

IUPAC1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)OC(C)c3ccccc3[N+](=O)[O-])C2)cc1
InChIInChI=1S/C21H24N2O6S/c1-15-9-11-18(12-10-15)30(27,28)22-13-5-6-17(14-22)21(24)29-16(2)19-7-3-4-8-20(19)23(25)26/h3-4,7-12,16-17H,5-6,13-14H2,1-2H3
InChIKeyIYCLRZZZCYTBAS-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.61
Rot. Bonds6

About 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate

1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 47076075) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID47076075
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)OC(C)c3ccccc3[N+](=O)[O-])C2)cc1
InChIInChI=1S/C21H24N2O6S/c1-15-9-11-18(12-10-15)30(27,28)22-13-5-6-17(14-22)21(24)29-16(2)19-7-3-4-8-20(19)23(25)26/h3-4,7-12,16-17H,5-6,13-14H2,1-2H3
InChIKeyIYCLRZZZCYTBAS-UHFFFAOYSA-N
XLogP3.61
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.61
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

ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
(3S)-N-(2-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156119
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
(3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156240
[2-(2-nitroanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46512177
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate (CID 47076075) is 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)OC(C)c3ccccc3[N+](=O)[O-])C2)cc1.
What is the InChIKey of 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is IYCLRZZZCYTBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-15-9-11-18(12-10-15)30(27,28)22-13-5-6-17(14-22)21(24)29-16(2)19-7-3-4-8-20(19)23(25)26/h3-4,7-12,16-17H,5-6,13-14H2,1-2H3.
What are the key properties of 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate?
1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethyl 1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 47076075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).