(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C14H17F2NO3S2 — CID 27977820

IUPAC(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](Sc1ccc(F)c(F)c1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17F2NO3S2/c1-9(21-11-3-4-12(15)13(16)7-11)14(18)17(2)10-5-6-22(19,20)8-10/h3-4,7,9-10H,5-6,8H2,1-2H3/t9-,10+/m0/s1
InChIKeyJJARQDWNCWNQOC-VHSXEESVSA-N
MW349.42 g/mol
LogP2.09
Rot. Bonds4

About (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 27977820) has the molecular formula C14H17F2NO3S2 and a molecular weight of 349.42 g/mol. Its IUPAC name is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID27977820
Molecular FormulaC14H17F2NO3S2
Molecular Weight349.42 g/mol
Exact Mass349.06
IUPAC Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](Sc1ccc(F)c(F)c1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17F2NO3S2/c1-9(21-11-3-4-12(15)13(16)7-11)14(18)17(2)10-5-6-22(19,20)8-10/h3-4,7,9-10H,5-6,8H2,1-2H3/t9-,10+/m0/s1
InChIKeyJJARQDWNCWNQOC-VHSXEESVSA-N
XLogP2.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 27977820) is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is C[C@H](Sc1ccc(F)c(F)c1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is JJARQDWNCWNQOC-VHSXEESVSA-N. The full InChI is InChI=1S/C14H17F2NO3S2/c1-9(21-11-3-4-12(15)13(16)7-11)14(18)17(2)10-5-6-22(19,20)8-10/h3-4,7,9-10H,5-6,8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 349.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 27977820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).