methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate

C14H16F3NO4S2 — CID 99982698

IUPACmethyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3NO4S2/c1-22-13(19)9-23-11-5-6-18(8-11)24(20,21)12-4-2-3-10(7-12)14(15,16)17/h2-4,7,11H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyPIPJDTMVZYJGOI-NSHDSACASA-N
MW383.41 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982698) has the molecular formula C14H16F3NO4S2 and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
PubChem CID99982698
Molecular FormulaC14H16F3NO4S2
Molecular Weight383.41 g/mol
Exact Mass383.05
IUPAC Namemethyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H16F3NO4S2/c1-22-13(19)9-23-11-5-6-18(8-11)24(20,21)12-4-2-3-10(7-12)14(15,16)17/h2-4,7,11H,5-6,8-9H2,1H3/t11-/m0/s1
InChIKeyPIPJDTMVZYJGOI-NSHDSACASA-N
XLogP2.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982735
N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
N-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxycyclopropanecarboxamide
CID 58235446
N-(3-methoxypropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24686101
1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 76710604
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
tert-butyl 2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetate
CID 8689315
N-pentan-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 9113986
N-(4-phenylbutan-2-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 42909030
N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987428

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate (CID 99982698) is methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is PIPJDTMVZYJGOI-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3NO4S2/c1-22-13(19)9-23-11-5-6-18(8-11)24(20,21)12-4-2-3-10(7-12)14(15,16)17/h2-4,7,11H,5-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 383.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).