N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide

C15H21NO3S2 — CID 154871031

IUPACN-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide
SMILESCC(O)(CCO)CNC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C15H21NO3S2/c1-15(19,6-7-17)10-16-13(18)11-2-4-12(5-3-11)14-20-8-9-21-14/h2-5,14,17,19H,6-10H2,1H3,(H,16,18)
InChIKeyVSCVTOHSOUFYPI-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.03
Rot. Bonds6

About N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide

N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide (PubChem CID 154871031) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide
PubChem CID154871031
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC NameN-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide
SMILESCC(O)(CCO)CNC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C15H21NO3S2/c1-15(19,6-7-17)10-16-13(18)11-2-4-12(5-3-11)14-20-8-9-21-14/h2-5,14,17,19H,6-10H2,1H3,(H,16,18)
InChIKeyVSCVTOHSOUFYPI-UHFFFAOYSA-N
XLogP2.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid
CID 119199136
N-[2-(diethylamino)propyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 86981262
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 26904071
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide;hydrochloride
CID 119607023
4-fluoro-N-(2-hydroxy-2-methylpentyl)benzamide
CID 113240357
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
4-(1,3-dithiolan-2-yl)-N-[(2R)-2-phenylbutyl]benzamide
CID 26702921
4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
CID 9482965
4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 122157598
4-N-(4-hydroxy-2,2-dimethylbutyl)benzene-1,4-dicarboxamide
CID 103772906
N-(2,6-dimethylphenyl)-4-(1,3-dithiolan-2-yl)benzamide
CID 26894465

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide?
The IUPAC name of N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide (CID 154871031) is N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide.
What is the SMILES notation for N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide?
The canonical SMILES for N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide is CC(O)(CCO)CNC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide?
The InChIKey is VSCVTOHSOUFYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-15(19,6-7-17)10-16-13(18)11-2-4-12(5-3-11)14-20-8-9-21-14/h2-5,14,17,19H,6-10H2,1H3,(H,16,18).
What are the key properties of N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide?
N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide has a molecular weight of 327.47 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dihydroxy-2-methylbutyl)-4-(1,3-dithiolan-2-yl)benzamide is sourced from PubChem (CID 154871031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).