[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol

C12H16N2O5S — CID 102786152

IUPAC[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1CO
InChIInChI=1S/C12H16N2O5S/c1-9-6-7-13(12(9)8-15)20(18,19)11-4-2-10(3-5-11)14(16)17/h2-5,9,12,15H,6-8H2,1H3
InChIKeyVGIFAFHGCVCJNF-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.99
Rot. Bonds4

About [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol

[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 102786152) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID102786152
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1CO
InChIInChI=1S/C12H16N2O5S/c1-9-6-7-13(12(9)8-15)20(18,19)11-4-2-10(3-5-11)14(16)17/h2-5,9,12,15H,6-8H2,1H3
InChIKeyVGIFAFHGCVCJNF-UHFFFAOYSA-N
XLogP0.99
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786144
[1-(4-bromophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786155
[3-methyl-1-[4-(methylamino)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 102782223
[1-[4-(ethylamino)phenyl]sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102789177
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 102778354
[1-[[6-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102778534
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
[1-[(2-amino-4-pyridinyl)sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102789173
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 102786347
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol (CID 102786152) is [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol is CC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1CO.
What is the InChIKey of [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is VGIFAFHGCVCJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-6-7-13(12(9)8-15)20(18,19)11-4-2-10(3-5-11)14(16)17/h2-5,9,12,15H,6-8H2,1H3.
What are the key properties of [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 300.34 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102786152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).