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

C14H17BrFNO4S — CID 41188044

IUPAC(2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](Oc1ccc(Br)cc1F)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrFNO4S/c1-9(21-13-4-3-10(15)7-12(13)16)14(18)17(2)11-5-6-22(19,20)8-11/h3-4,7,9,11H,5-6,8H2,1-2H3/t9-,11+/m0/s1
InChIKeyZACKLNYOGUGQMB-GXSJLCMTSA-N
MW394.26 g/mol
LogP2.00
Rot. Bonds4

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

(2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 41188044) has the molecular formula C14H17BrFNO4S and a molecular weight of 394.26 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID41188044
Molecular FormulaC14H17BrFNO4S
Molecular Weight394.26 g/mol
Exact Mass393.00
IUPAC Name(2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](Oc1ccc(Br)cc1F)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrFNO4S/c1-9(21-13-4-3-10(15)7-12(13)16)14(18)17(2)11-5-6-22(19,20)8-11/h3-4,7,9,11H,5-6,8H2,1-2H3/t9-,11+/m0/s1
InChIKeyZACKLNYOGUGQMB-GXSJLCMTSA-N
XLogP2.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 41188044) is (2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is C[C@H](Oc1ccc(Br)cc1F)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is ZACKLNYOGUGQMB-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H17BrFNO4S/c1-9(21-13-4-3-10(15)7-12(13)16)14(18)17(2)11-5-6-22(19,20)8-11/h3-4,7,9,11H,5-6,8H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 394.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 41188044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).