(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide

C18H21NOS — CID 2271946

IUPAC(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1C
InChIInChI=1S/C18H21NOS/c1-13-9-10-17(11-14(13)2)19-18(20)15(3)21-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyCRQLUSUUBPLOPR-OAHLLOKOSA-N
MW299.44 g/mol
LogP4.56
Rot. Bonds5

About (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide

(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide (PubChem CID 2271946) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
PubChem CID2271946
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1C
InChIInChI=1S/C18H21NOS/c1-13-9-10-17(11-14(13)2)19-18(20)15(3)21-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyCRQLUSUUBPLOPR-OAHLLOKOSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
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(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
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(2R)-2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
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N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
CID 43187440
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
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(2S)-2-benzylsulfanyl-N-(4-sulfamoylphenyl)propanamide
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methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide?
The IUPAC name of (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide (CID 2271946) is (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide?
The canonical SMILES for (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1C.
What is the InChIKey of (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide?
The InChIKey is CRQLUSUUBPLOPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13-9-10-17(11-14(13)2)19-18(20)15(3)21-12-16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide?
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide has a molecular weight of 299.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 2271946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).