(2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide

C13H18ClNO2S — CID 95329028

IUPAC(2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)[S@@](=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-3-7-15-13(16)10(2)18(17)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16)/t10-,18+/m1/s1
InChIKeyAKAOUTUGRYSEKD-MGNBDDOMSA-N
MW287.81 g/mol
LogP2.50
Rot. Bonds6

About (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide

(2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide (PubChem CID 95329028) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide
PubChem CID95329028
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name(2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)[S@@](=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2S/c1-3-7-15-13(16)10(2)18(17)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16)/t10-,18+/m1/s1
InChIKeyAKAOUTUGRYSEKD-MGNBDDOMSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide
CID 95332184
(2R)-N-propyl-2-[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330378
N,N-dimethyl-3-[[(R)-[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfinyl]methyl]benzamide
CID 96548308
(2S)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599447
2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide
CID 47155844
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 95329104
(2S)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-methyl-N-phenylpropanamide
CID 95599453
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
1-(3-chlorophenyl)-2-[(3-methylphenyl)methylsulfinyl]propan-1-one
CID 64635129
3-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992872

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide?
The IUPAC name of (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide (CID 95329028) is (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide is CCCNC(=O)[C@@H](C)[S@@](=O)Cc1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide?
The InChIKey is AKAOUTUGRYSEKD-MGNBDDOMSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-3-7-15-13(16)10(2)18(17)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16)/t10-,18+/m1/s1.
What are the key properties of (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide?
(2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide has a molecular weight of 287.81 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide is sourced from PubChem (CID 95329028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).