[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol

C13H18N2O5S — CID 79027928

IUPAC[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC[C@H]2CO)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-6-12(15(17)18)13(7-10(9)2)21(19,20)14-5-3-4-11(14)8-16/h6-7,11,16H,3-5,8H2,1-2H3/t11-/m0/s1
InChIKeyFZYYUBKVEIZBNV-NSHDSACASA-N
MW314.36 g/mol
LogP1.36
Rot. Bonds4

About [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol

[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 79027928) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID79027928
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC[C@H]2CO)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-6-12(15(17)18)13(7-10(9)2)21(19,20)14-5-3-4-11(14)8-16/h6-7,11,16H,3-5,8H2,1-2H3/t11-/m0/s1
InChIKeyFZYYUBKVEIZBNV-NSHDSACASA-N
XLogP1.36
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 ≤ 51.36
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

[(2R)-1-(4-fluoro-2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 103943148
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212326
[(2S)-1-(3,4-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260606
[1-(4-hydrazinyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409810
1-(4,5-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-ol
CID 43502869
[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 81326897
[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409282
1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine
CID 81041435
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-2-yl]methanol
CID 62153620
2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 61409060

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol (CID 79027928) is [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol is Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCC[C@H]2CO)cc1C.
What is the InChIKey of [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is FZYYUBKVEIZBNV-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-6-12(15(17)18)13(7-10(9)2)21(19,20)14-5-3-4-11(14)8-16/h6-7,11,16H,3-5,8H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 314.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 79027928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).