(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide

C17H12F5NO3S — CID 7467349

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1c(F)c(F)c(F)c(F)c1F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12F5NO3S/c1-7(27-16-14(21)12(19)11(18)13(20)15(16)22)17(24)23-5-8-2-3-9-10(4-8)26-6-25-9/h2-4,7H,5-6H2,1H3,(H,23,24)/t7-/m0/s1
InChIKeyKVFPTUOSEPSIIU-ZETCQYMHSA-N
MW405.34 g/mol
LogP3.91
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide (PubChem CID 7467349) has the molecular formula C17H12F5NO3S and a molecular weight of 405.34 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
PubChem CID7467349
Molecular FormulaC17H12F5NO3S
Molecular Weight405.34 g/mol
Exact Mass405.05
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1c(F)c(F)c(F)c(F)c1F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12F5NO3S/c1-7(27-16-14(21)12(19)11(18)13(20)15(16)22)17(24)23-5-8-2-3-9-10(4-8)26-6-25-9/h2-4,7H,5-6H2,1H3,(H,23,24)/t7-/m0/s1
InChIKeyKVFPTUOSEPSIIU-ZETCQYMHSA-N
XLogP3.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5105945
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2116224
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7770456
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 7804899
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 2099243
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2474724

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide (CID 7467349) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide is C[C@H](Sc1c(F)c(F)c(F)c(F)c1F)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide?
The InChIKey is KVFPTUOSEPSIIU-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H12F5NO3S/c1-7(27-16-14(21)12(19)11(18)13(20)15(16)22)17(24)23-5-8-2-3-9-10(4-8)26-6-25-9/h2-4,7H,5-6H2,1H3,(H,23,24)/t7-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide has a molecular weight of 405.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 7467349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).