[(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol

C13H20N2O3S2 — CID 107212320

IUPAC[(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol
SMILESNc1ccc(SCCS(=O)(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C13H20N2O3S2/c14-11-3-5-13(6-4-11)19-8-9-20(17,18)15-7-1-2-12(15)10-16/h3-6,12,16H,1-2,7-10,14H2/t12-/m0/s1
InChIKeyMIFRXKYDNJAGMA-LBPRGKRZSA-N
MW316.45 g/mol
LogP1.15
Rot. Bonds6

About [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol (PubChem CID 107212320) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol
PubChem CID107212320
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name[(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol
SMILESNc1ccc(SCCS(=O)(=O)N2CCC[C@H]2CO)cc1
InChIInChI=1S/C13H20N2O3S2/c14-11-3-5-13(6-4-11)19-8-9-20(17,18)15-7-1-2-12(15)10-16/h3-6,12,16H,1-2,7-10,14H2/t12-/m0/s1
InChIKeyMIFRXKYDNJAGMA-LBPRGKRZSA-N
XLogP1.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-propylsulfonylpyrrolidin-2-yl)methanol
CID 61408748
[(2R)-1-(5-amino-2-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212229
4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethylsulfanyl]aniline
CID 104957681
[1-(3-chloropropylsulfonyl)pyrrolidin-2-yl]methanol
CID 61409661
2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
CID 83012669
[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]methanol
CID 63856789
[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]methanol
CID 79594903
(1-propylsulfonylpiperidin-2-yl)methanol
CID 43574448
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-propylazetidin-3-ol
CID 107212892
[(2S)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212367
[1-[(2-aminophenyl)methylsulfonyl]azepan-2-yl]methanol
CID 116633902
[1-[[4-(aminomethyl)phenyl]methylsulfonyl]piperidin-2-yl]methanol
CID 43579017

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol (CID 107212320) is [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol is Nc1ccc(SCCS(=O)(=O)N2CCC[C@H]2CO)cc1.
What is the InChIKey of [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol?
The InChIKey is MIFRXKYDNJAGMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c14-11-3-5-13(6-4-11)19-8-9-20(17,18)15-7-1-2-12(15)10-16/h3-6,12,16H,1-2,7-10,14H2/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol has a molecular weight of 316.45 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-aminophenyl)sulfanylethylsulfonyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 107212320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).