N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide

C18H29NO2S — CID 100713562

IUPACN-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
SMILESCOc1cc(C)c(C(=O)NCCSC(C)(C)C)cc1C(C)C
InChIInChI=1S/C18H29NO2S/c1-12(2)14-11-15(13(3)10-16(14)21-7)17(20)19-8-9-22-18(4,5)6/h10-12H,8-9H2,1-7H3,(H,19,20)
InChIKeySTEDJQRHZBUJJD-UHFFFAOYSA-N
MW323.50 g/mol
LogP4.39
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide

N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide (PubChem CID 100713562) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
PubChem CID100713562
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
SMILESCOc1cc(C)c(C(=O)NCCSC(C)(C)C)cc1C(C)C
InChIInChI=1S/C18H29NO2S/c1-12(2)14-11-15(13(3)10-16(14)21-7)17(20)19-8-9-22-18(4,5)6/h10-12H,8-9H2,1-7H3,(H,19,20)
InChIKeySTEDJQRHZBUJJD-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 110761820
4-methoxy-2-methyl-N-(2-methylpropyl)-5-propan-2-ylbenzamide
CID 83405819
4-methoxy-2-methyl-N-[3-(4-methylphenyl)propyl]-5-propan-2-ylbenzamide
CID 100714446
4-methoxy-N',2-dimethyl-5-propan-2-ylbenzohydrazide
CID 116846868
4-methoxy-2-methyl-N-[(2R)-3-methylbutan-2-yl]-5-propan-2-ylbenzamide
CID 100573271
4-methoxy-N-[3-(3-methoxyphenyl)propyl]-2-methyl-5-propan-2-ylbenzamide
CID 100715842
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116918708
N-(2,2-dimethylpropyl)-2,4-dimethoxy-5-propan-2-ylbenzamide
CID 134212806
N-(2-tert-butylsulfanylethyl)-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
CID 119062665
3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822637
N-[(3,4-diethoxyphenyl)methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 100715734
4-methoxy-2-methyl-N-phenyl-5-propan-2-ylbenzamide
CID 83407606

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide (CID 100713562) is N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide is COc1cc(C)c(C(=O)NCCSC(C)(C)C)cc1C(C)C.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide?
The InChIKey is STEDJQRHZBUJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-12(2)14-11-15(13(3)10-16(14)21-7)17(20)19-8-9-22-18(4,5)6/h10-12H,8-9H2,1-7H3,(H,19,20).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide?
N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide has a molecular weight of 323.50 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide is sourced from PubChem (CID 100713562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).