N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide

C17H27NO2S — CID 111662633

IUPACN-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide
SMILESCSc1ccc(C)c(C(=O)NCC(CCO)CC(C)C)c1
InChIInChI=1S/C17H27NO2S/c1-12(2)9-14(7-8-19)11-18-17(20)16-10-15(21-4)6-5-13(16)3/h5-6,10,12,14,19H,7-9,11H2,1-4H3,(H,18,20)
InChIKeyQJOBQELLDJITDC-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.49
Rot. Bonds8

About N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide

N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide (PubChem CID 111662633) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide
PubChem CID111662633
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide
SMILESCSc1ccc(C)c(C(=O)NCC(CCO)CC(C)C)c1
InChIInChI=1S/C17H27NO2S/c1-12(2)9-14(7-8-19)11-18-17(20)16-10-15(21-4)6-5-13(16)3/h5-6,10,12,14,19H,7-9,11H2,1-4H3,(H,18,20)
InChIKeyQJOBQELLDJITDC-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-hydroxy-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111860779
2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 106107843
N-[2-(2-hydroxyethyl)pentyl]-2,5-dimethylbenzamide
CID 103725617
N-(2-acetamidoethyl)-2-methyl-5-methylsulfanylbenzamide
CID 47149231
2-chloro-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111662482
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-methylsulfanylbenzamide
CID 65110031
N-[2-(dimethylamino)-2-phenylethyl]-2-methyl-5-methylsulfanylbenzamide
CID 134018244
2,4-dichloro-5-fluoro-N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111662542
5-bromo-N-[2-(2-hydroxyethyl)pentyl]-2-methylbenzamide
CID 103725574
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-methylsulfanylbenzamide
CID 111565791
N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 111697544
N-[2-(2-hydroxyethyl)-4-methylpentyl]benzamide
CID 111662609

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide?
The IUPAC name of N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide (CID 111662633) is N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide?
The canonical SMILES for N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide is CSc1ccc(C)c(C(=O)NCC(CCO)CC(C)C)c1.
What is the InChIKey of N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide?
The InChIKey is QJOBQELLDJITDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-12(2)9-14(7-8-19)11-18-17(20)16-10-15(21-4)6-5-13(16)3/h5-6,10,12,14,19H,7-9,11H2,1-4H3,(H,18,20).
What are the key properties of N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide?
N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide has a molecular weight of 309.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-methyl-5-methylsulfanylbenzamide is sourced from PubChem (CID 111662633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).