N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide

C15H23NO5S — CID 90523042

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)(O)CSC)c(OC)c1OC
InChIInChI=1S/C15H23NO5S/c1-15(18,9-22-5)8-16-14(17)10-6-7-11(19-2)13(21-4)12(10)20-3/h6-7,18H,8-9H2,1-5H3,(H,16,17)
InChIKeyIJCQZEZFPUKVRQ-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.56
Rot. Bonds8

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide (PubChem CID 90523042) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide
PubChem CID90523042
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(C)(O)CSC)c(OC)c1OC
InChIInChI=1S/C15H23NO5S/c1-15(18,9-22-5)8-16-14(17)10-6-7-11(19-2)13(21-4)12(10)20-3/h6-7,18H,8-9H2,1-5H3,(H,16,17)
InChIKeyIJCQZEZFPUKVRQ-UHFFFAOYSA-N
XLogP1.56
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzamide
CID 106242351
2-methyl-2-phenyl-3-[(2,3,4-trimethoxybenzoyl)amino]propanoic acid
CID 120700996
N-(2-hydroxy-2-methylpropyl)-2,3-dimethoxybenzamide
CID 65110006
ethyl 2-[(2,3,4-trimethoxybenzoyl)amino]acetate
CID 60816133
2,3,4-trimethoxy-N-prop-2-enylbenzamide
CID 7971428
2,3,4-trifluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 103738048
2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamoyl]benzoic acid
CID 106244371
N-(2-amino-2-methylpropyl)-2,3-dimethoxybenzamide;hydrochloride
CID 119630210
N-[(2S)-2-hydroxypropyl]-2,3,4-trimethoxybenzamide
CID 83030336
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3-dimethylbenzamide
CID 103682088
3-[(2,3-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368352
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methoxybenzamide
CID 90522960

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide (CID 90523042) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NCC(C)(O)CSC)c(OC)c1OC.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide?
The InChIKey is IJCQZEZFPUKVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-15(18,9-22-5)8-16-14(17)10-6-7-11(19-2)13(21-4)12(10)20-3/h6-7,18H,8-9H2,1-5H3,(H,16,17).
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide has a molecular weight of 329.42 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 90523042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).