(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine

C14H18N2O6S — CID 52847334

IUPAC(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC[C@H]1C1OCCO1
InChIInChI=1S/C14H18N2O6S/c17-16(18)11-5-1-2-7-13(11)23(19,20)15-8-4-3-6-12(15)14-21-9-10-22-14/h1-2,5,7,12,14H,3-4,6,8-10H2/t12-/m0/s1
InChIKeyBSVBMRJEBFXLIX-LBPRGKRZSA-N
MW342.37 g/mol
LogP1.51
Rot. Bonds4

About (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine

(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine (PubChem CID 52847334) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine
PubChem CID52847334
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC[C@H]1C1OCCO1
InChIInChI=1S/C14H18N2O6S/c17-16(18)11-5-1-2-7-13(11)23(19,20)15-8-4-3-6-12(15)14-21-9-10-22-14/h1-2,5,7,12,14H,3-4,6,8-10H2/t12-/m0/s1
InChIKeyBSVBMRJEBFXLIX-LBPRGKRZSA-N
XLogP1.51
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.51
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-(benzenesulfonyl)-2-(1,3-dioxolan-2-yl)piperidine
CID 60620481
(2R)-2-(1,3-dioxolan-2-yl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine
CID 52847388
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502849
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
(2S)-2-(1,3-dioxolan-2-yl)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine
CID 52847363
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine?
The IUPAC name of (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine (CID 52847334) is (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC[C@H]1C1OCCO1.
What is the InChIKey of (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine?
The InChIKey is BSVBMRJEBFXLIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O6S/c17-16(18)11-5-1-2-7-13(11)23(19,20)15-8-4-3-6-12(15)14-21-9-10-22-14/h1-2,5,7,12,14H,3-4,6,8-10H2/t12-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine?
(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine has a molecular weight of 342.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 52847334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).