(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide

C13H17ClFNO2S — CID 95968650

IUPAC(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
SMILESC[C@H](CO)CS[C@@H](C)C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H17ClFNO2S/c1-8(6-17)7-19-9(2)13(18)16-12-5-10(14)3-4-11(12)15/h3-5,8-9,17H,6-7H2,1-2H3,(H,16,18)/t8-,9+/m1/s1
InChIKeySLDDLFUIGHKUSO-BDAKNGLRSA-N
MW305.80 g/mol
LogP3.17
Rot. Bonds6

About (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide

(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide (PubChem CID 95968650) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
PubChem CID95968650
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
SMILESC[C@H](CO)CS[C@@H](C)C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C13H17ClFNO2S/c1-8(6-17)7-19-9(2)13(18)16-12-5-10(14)3-4-11(12)15/h3-5,8-9,17H,6-7H2,1-2H3,(H,16,18)/t8-,9+/m1/s1
InChIKeySLDDLFUIGHKUSO-BDAKNGLRSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66105977
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66103984
N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 111463782
(2S)-N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 96566270
N-(2,5-dichlorophenyl)-2-(2-methylpropylsulfanyl)propanamide
CID 55315484
N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
CID 79682042
N-[1-(4-chlorophenyl)ethyl]-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 111542629
N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66103783
2,2-dichloro-N-(5-chloro-2-fluorophenyl)acetamide
CID 44519506
N-(4-amino-2-methoxyphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66104221
1-(4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
CID 66104075
N-(2,5-dichlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639281

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide (CID 95968650) is (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide is C[C@H](CO)CS[C@@H](C)C(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide?
The InChIKey is SLDDLFUIGHKUSO-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-8(6-17)7-19-9(2)13(18)16-12-5-10(14)3-4-11(12)15/h3-5,8-9,17H,6-7H2,1-2H3,(H,16,18)/t8-,9+/m1/s1.
What are the key properties of (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide?
(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide has a molecular weight of 305.80 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide is sourced from PubChem (CID 95968650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).