[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol

C13H20N2O3S — CID 107212326

IUPAC[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc(N)c(S(=O)(=O)N2CCC[C@H]2CO)cc1C
InChIInChI=1S/C13H20N2O3S/c1-9-6-12(14)13(7-10(9)2)19(17,18)15-5-3-4-11(15)8-16/h6-7,11,16H,3-5,8,14H2,1-2H3/t11-/m0/s1
InChIKeyMWLITNXRMSTGFI-NSHDSACASA-N
MW284.38 g/mol
LogP1.03
Rot. Bonds3

About [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol

[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 107212326) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID107212326
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc(N)c(S(=O)(=O)N2CCC[C@H]2CO)cc1C
InChIInChI=1S/C13H20N2O3S/c1-9-6-12(14)13(7-10(9)2)19(17,18)15-5-3-4-11(15)8-16/h6-7,11,16H,3-5,8,14H2,1-2H3/t11-/m0/s1
InChIKeyMWLITNXRMSTGFI-NSHDSACASA-N
XLogP1.03
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
[(2R)-1-(2-amino-4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212246
[(2R)-1-(2-amino-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212272
[1-(2-amino-4,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43590112
[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 81326897
[1-(6-amino-2,3-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61410837
[(2S)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212367
2-hydroxy-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 61409060
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232
[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 65020971
[(2R)-1-(5-amino-2-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212229
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol (CID 107212326) is [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol is Cc1cc(N)c(S(=O)(=O)N2CCC[C@H]2CO)cc1C.
What is the InChIKey of [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is MWLITNXRMSTGFI-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-6-12(14)13(7-10(9)2)19(17,18)15-5-3-4-11(15)8-16/h6-7,11,16H,3-5,8,14H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol?
[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 284.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 107212326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).