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

C21H22N2O7S — CID 42990335

IUPAC(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N2O7S/c1-15(24)17-7-11-19(12-8-17)31(28,29)22-13-3-2-4-20(22)21(25)30-14-16-5-9-18(10-6-16)23(26)27/h5-12,20H,2-4,13-14H2,1H3
InChIKeyJPQDBQVVVOYHFL-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.08
Rot. Bonds7

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

(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 42990335) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID42990335
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H22N2O7S/c1-15(24)17-7-11-19(12-8-17)31(28,29)22-13-3-2-4-20(22)21(25)30-14-16-5-9-18(10-6-16)23(26)27/h5-12,20H,2-4,13-14H2,1H3
InChIKeyJPQDBQVVVOYHFL-UHFFFAOYSA-N
XLogP3.08
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.08
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'}

Analyze (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42986824
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55391923
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310662
[1-(4-nitrophenyl)sulfonylpiperidin-2-yl]methyl acetate
CID 102353451
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310683
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (CID 42990335) is (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is CC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is JPQDBQVVVOYHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-15(24)17-7-11-19(12-8-17)31(28,29)22-13-3-2-4-20(22)21(25)30-14-16-5-9-18(10-6-16)23(26)27/h5-12,20H,2-4,13-14H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 42990335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).