N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide

C17H17NO2S2 — CID 51580161

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)Nc2cccc(C3SCCS3)c2)c1
InChIInChI=1S/C17H17NO2S2/c1-11-5-6-15(19)14(9-11)16(20)18-13-4-2-3-12(10-13)17-21-7-8-22-17/h2-6,9-10,17,19H,7-8H2,1H3,(H,18,20)
InChIKeyCADZICVSCVLUQS-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.43
Rot. Bonds3

About N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide (PubChem CID 51580161) has the molecular formula C17H17NO2S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide
PubChem CID51580161
Molecular FormulaC17H17NO2S2
Molecular Weight331.46 g/mol
Exact Mass331.07
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)Nc2cccc(C3SCCS3)c2)c1
InChIInChI=1S/C17H17NO2S2/c1-11-5-6-15(19)14(9-11)16(20)18-13-4-2-3-12(10-13)17-21-7-8-22-17/h2-6,9-10,17,19H,7-8H2,1H3,(H,18,20)
InChIKeyCADZICVSCVLUQS-UHFFFAOYSA-N
XLogP4.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
CID 27889252
N-[3-(1,3-dithiolan-2-yl)phenyl]-2,6-dimethylquinoline-3-carboxamide
CID 35852244
4-(dimethylamino)-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 60601174
N-[3-(1,3-dithiolan-2-yl)phenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 55607065
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methylsulfonylbenzamide
CID 27889138
N-(1,3-benzodioxol-5-yl)-2-hydroxy-5-methylbenzamide
CID 16573543
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylsulfanylacetamide
CID 35368286
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-2-nitrobenzamide
CID 26379703
N-[3-(dimethylamino)-4-methylphenyl]-2-hydroxy-5-methylbenzamide
CID 115377986
2-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-5-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 35852240
2,5-dimethyl-N-(3-methylphenyl)benzamide
CID 925357
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 27658327

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide (CID 51580161) is N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide is Cc1ccc(O)c(C(=O)Nc2cccc(C3SCCS3)c2)c1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide?
The InChIKey is CADZICVSCVLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S2/c1-11-5-6-15(19)14(9-11)16(20)18-13-4-2-3-12(10-13)17-21-7-8-22-17/h2-6,9-10,17,19H,7-8H2,1H3,(H,18,20).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide has a molecular weight of 331.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 51580161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).