N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide

C14H21NO2S — CID 79246122

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C14H21NO2S/c1-10(2)13(8-16)15-14(17)12-6-4-11(5-7-12)9-18-3/h4-7,10,13,16H,8-9H2,1-3H3,(H,15,17)/t13-/m1/s1
InChIKeyPLWMBNCYCOZLLI-CYBMUJFWSA-N
MW267.39 g/mol
LogP2.30
Rot. Bonds6

About N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide (PubChem CID 79246122) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide
PubChem CID79246122
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C14H21NO2S/c1-10(2)13(8-16)15-14(17)12-6-4-11(5-7-12)9-18-3/h4-7,10,13,16H,8-9H2,1-3H3,(H,15,17)/t13-/m1/s1
InChIKeyPLWMBNCYCOZLLI-CYBMUJFWSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(chloromethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79250325
4-(acetamidomethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79252904
4-(2-aminoethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79250291
N-(1-hydroxy-3-methylbutan-2-yl)-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 79253016
N-(3-hydroxy-2-methylpropyl)-4-(methylsulfanylmethyl)benzamide
CID 65031383
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-4-(methylsulfanylmethyl)benzamide
CID 110004301
N-(1-hydroxy-4-methylpentan-3-yl)-3-(methylsulfanylmethyl)benzamide
CID 103782460
methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
CID 43404300
N-[(1R)-1-(1-adamantyl)ethyl]-4-(methylsulfanylmethyl)benzamide
CID 7929515
3,5-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 107973108
N-(1-hydroxy-3-methylbutan-2-yl)-5-methylfuran-2-carboxamide
CID 79252093
3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79252918

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide (CID 79246122) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide is CSCc1ccc(C(=O)N[C@H](CO)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide?
The InChIKey is PLWMBNCYCOZLLI-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)13(8-16)15-14(17)12-6-4-11(5-7-12)9-18-3/h4-7,10,13,16H,8-9H2,1-3H3,(H,15,17)/t13-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide has a molecular weight of 267.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 79246122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).