(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

C17H14ClF3N2O3S — CID 2099243

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESC[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClF3N2O3S/c1-9(27-16-12(18)5-11(7-23-16)17(19,20)21)15(24)22-6-10-2-3-13-14(4-10)26-8-25-13/h2-5,7,9H,6,8H2,1H3,(H,22,24)/t9-/m0/s1
InChIKeyLYQQQPOGQXHURK-VIFPVBQESA-N
MW418.82 g/mol
LogP4.28
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 2099243) has the molecular formula C17H14ClF3N2O3S and a molecular weight of 418.82 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID2099243
Molecular FormulaC17H14ClF3N2O3S
Molecular Weight418.82 g/mol
Exact Mass418.04
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
SMILESC[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14ClF3N2O3S/c1-9(27-16-12(18)5-11(7-23-16)17(19,20)21)15(24)22-6-10-2-3-13-14(4-10)26-8-25-13/h2-5,7,9H,6,8H2,1H3,(H,22,24)/t9-/m0/s1
InChIKeyLYQQQPOGQXHURK-VIFPVBQESA-N
XLogP4.28
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 4965222
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46458820
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467349
3-(1,3-benzodioxol-5-yl)-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propanamide
CID 18279491
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214507
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 40795762
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 41137697
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 39854374
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 40862764

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide (CID 2099243) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is LYQQQPOGQXHURK-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14ClF3N2O3S/c1-9(27-16-12(18)5-11(7-23-16)17(19,20)21)15(24)22-6-10-2-3-13-14(4-10)26-8-25-13/h2-5,7,9H,6,8H2,1H3,(H,22,24)/t9-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 418.82 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 2099243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).