N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide

C16H25NO2S — CID 97350853

IUPACN-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC[C@@H](SC)C(C)(C)C
InChIInChI=1S/C16H25NO2S/c1-6-19-13-10-8-7-9-12(13)15(18)17-11-14(20-5)16(2,3)4/h7-10,14H,6,11H2,1-5H3,(H,17,18)/t14-/m1/s1
InChIKeyOGFGLTOCOODWNT-CQSZACIVSA-N
MW295.45 g/mol
LogP3.59
Rot. Bonds6

About N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide

N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide (PubChem CID 97350853) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide
PubChem CID97350853
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC[C@@H](SC)C(C)(C)C
InChIInChI=1S/C16H25NO2S/c1-6-19-13-10-8-7-9-12(13)15(18)17-11-14(20-5)16(2,3)4/h7-10,14H,6,11H2,1-5H3,(H,17,18)/t14-/m1/s1
InChIKeyOGFGLTOCOODWNT-CQSZACIVSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-N-(3-hydroxy-2,2,4-trimethylpentyl)benzamide
CID 109380671
N-(2-chloro-4,4-dimethylpentyl)-2-ethoxybenzamide
CID 107157094
N-(2-bromo-3-ethylpentyl)-2-ethoxybenzamide
CID 106288292
N-(3-amino-2,2-dimethylpropyl)-2-ethoxybenzamide
CID 115365704
2-ethoxy-N-(2-hydroxy-2,3-dimethylpentyl)benzamide
CID 111446636
N-(4-chloro-2-ethylbutyl)-2-ethoxybenzamide
CID 114306598
ethane;2-ethoxy-N-(2-hydroxy-2-methylpropyl)benzamide
CID 142472938
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
2-ethoxy-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 121111925
2-ethoxy-N-(2-hydroxyethyl)benzamide
CID 4088522
2-[(2-ethoxybenzoyl)amino]-N-(2-methylpropyl)benzamide
CID 37003750

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide (CID 97350853) is N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC[C@@H](SC)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide?
The InChIKey is OGFGLTOCOODWNT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-6-19-13-10-8-7-9-12(13)15(18)17-11-14(20-5)16(2,3)4/h7-10,14H,6,11H2,1-5H3,(H,17,18)/t14-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide?
N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide has a molecular weight of 295.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-2-methylsulfanylbutyl]-2-ethoxybenzamide is sourced from PubChem (CID 97350853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).