(2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide

C18H21NO2S — CID 95599295

IUPAC(2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide
SMILESCc1ccccc1C[S@@](=O)[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-14-8-6-7-11-17(14)13-22(21)15(2)18(20)19-12-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,19,20)/t15-,22+/m0/s1
InChIKeyRKQSHUBCJIICJK-OYHNWAKOSA-N
MW315.44 g/mol
LogP2.95
Rot. Bonds6

About (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide

(2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide (PubChem CID 95599295) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide
PubChem CID95599295
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide
SMILESCc1ccccc1C[S@@](=O)[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H21NO2S/c1-14-8-6-7-11-17(14)13-22(21)15(2)18(20)19-12-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,19,20)/t15-,22+/m0/s1
InChIKeyRKQSHUBCJIICJK-OYHNWAKOSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-benzyl-2-[(R)-(2-chlorophenyl)methylsulfinyl]propanamide
CID 95599465
(2S)-N-benzyl-2-[(R)-(2-fluorophenyl)methylsulfinyl]propanamide
CID 95599409
(2R)-N-benzyl-2-[(S)-(2-chlorophenyl)methylsulfinyl]propanamide
CID 95599464
(2S)-N-benzyl-2-[(R)-(5-chlorothiophen-2-yl)methylsulfinyl]propanamide
CID 95599579
N-benzyl-2-methylpropanamide;methane
CID 160760567
[(2R)-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
CID 144705783
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
2,3-diamino-N-benzylbutanamide
CID 143155055

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide?
The IUPAC name of (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide (CID 95599295) is (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide is Cc1ccccc1C[S@@](=O)[C@@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide?
The InChIKey is RKQSHUBCJIICJK-OYHNWAKOSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-14-8-6-7-11-17(14)13-22(21)15(2)18(20)19-12-16-9-4-3-5-10-16/h3-11,15H,12-13H2,1-2H3,(H,19,20)/t15-,22+/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide?
(2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide has a molecular weight of 315.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide is sourced from PubChem (CID 95599295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).