[(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide

C13H20N2O2S2 — CID 95629781

IUPAC[(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@@H]1CCCN1CCSc1ccccc1
InChIInChI=1S/C13H20N2O2S2/c14-19(16,17)11-12-5-4-8-15(12)9-10-18-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,14,16,17)/t12-/m0/s1
InChIKeyLRXROZJGPCBKNE-LBPRGKRZSA-N
MW300.45 g/mol
LogP1.53
Rot. Bonds6

About [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide

[(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide (PubChem CID 95629781) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide.

Molecular Properties

Compound Name[(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide
PubChem CID95629781
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name[(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@@H]1CCCN1CCSc1ccccc1
InChIInChI=1S/C13H20N2O2S2/c14-19(16,17)11-12-5-4-8-15(12)9-10-18-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,14,16,17)/t12-/m0/s1
InChIKeyLRXROZJGPCBKNE-LBPRGKRZSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methyl]cyclopropanamine
CID 79222597
2-(3-chloropropyl)-1-(2-phenylsulfanylethyl)pyrrolidine
CID 79224416
[1-(2-benzyl-3-phenylpropyl)pyrrolidin-2-yl]methanesulfonamide
CID 154861670
2-cyclopentyl-1-(2-phenylsulfanylethyl)pyrrolidine
CID 79315744
1-(2-phenylsulfanylethyl)piperidine-2-carbaldehyde
CID 62654968
[1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-yl]methanol
CID 62015724
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanesulfonamide
CID 122150909
1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
CID 79001409
2-methyl-1-(2-phenylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 79370157
3-ethyl-1-(2-phenylsulfanylethyl)piperidine
CID 78993201
[1-(2-phenylsulfanylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119915525

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide?
The IUPAC name of [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide (CID 95629781) is [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide.
What is the SMILES notation for [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide?
The canonical SMILES for [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide is NS(=O)(=O)C[C@@H]1CCCN1CCSc1ccccc1.
What is the InChIKey of [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide?
The InChIKey is LRXROZJGPCBKNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c14-19(16,17)11-12-5-4-8-15(12)9-10-18-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,14,16,17)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide?
[(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide has a molecular weight of 300.45 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-phenylsulfanylethyl)pyrrolidin-2-yl]methanesulfonamide is sourced from PubChem (CID 95629781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).