N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

C13H17NO4S — CID 103799100

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCSC(CO)C(C)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4S/c1-8(12(6-15)19-2)14-13(16)9-3-4-10-11(5-9)18-7-17-10/h3-5,8,12,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyFGAUWIYDKKYGGW-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.26
Rot. Bonds5

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103799100) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID103799100
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCSC(CO)C(C)NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4S/c1-8(12(6-15)19-2)14-13(16)9-3-4-10-11(5-9)18-7-17-10/h3-5,8,12,15H,6-7H2,1-2H3,(H,14,16)
InChIKeyFGAUWIYDKKYGGW-UHFFFAOYSA-N
XLogP1.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide
CID 103957572
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1H-indole-5-carboxamide
CID 106161572
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103798985
N-[(2S)-1-(dipropylamino)-3-hydroxy-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6723560
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 106161445
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 39854513
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1H-indazole-6-carboxamide
CID 106156100

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide (CID 103799100) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is CSC(CO)C(C)NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is FGAUWIYDKKYGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8(12(6-15)19-2)14-13(16)9-3-4-10-11(5-9)18-7-17-10/h3-5,8,12,15H,6-7H2,1-2H3,(H,14,16).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103799100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).