[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol

C13H18N2O5S — CID 102786144

IUPAC[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C)C1CO
InChIInChI=1S/C13H18N2O5S/c1-9-5-6-14(12(9)8-16)21(19,20)13-7-11(15(17)18)4-3-10(13)2/h3-4,7,9,12,16H,5-6,8H2,1-2H3
InChIKeySNIATHIGFTYHOI-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.29
Rot. Bonds4

About [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol

[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 102786144) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID102786144
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C)C1CO
InChIInChI=1S/C13H18N2O5S/c1-9-5-6-14(12(9)8-16)21(19,20)13-7-11(15(17)18)4-3-10(13)2/h3-4,7,9,12,16H,5-6,8H2,1-2H3
InChIKeySNIATHIGFTYHOI-UHFFFAOYSA-N
XLogP1.29
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.29
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-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786207
[3-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786318
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 102786347
(2S,6S)-2,6-dimethyl-4-(2-methyl-5-nitrophenyl)sulfonylmorpholine
CID 7510206
1-(2-methyl-5-nitrophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 55556292
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
2,5-dimethyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 64980332
2-[1-(2-methyl-5-nitrophenyl)sulfonylazetidin-3-yl]acetic acid
CID 64617624

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol (CID 102786144) is [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C)C1CO.
What is the InChIKey of [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is SNIATHIGFTYHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-5-6-14(12(9)8-16)21(19,20)13-7-11(15(17)18)4-3-10(13)2/h3-4,7,9,12,16H,5-6,8H2,1-2H3.
What are the key properties of [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
[3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 314.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102786144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).