3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide

C12H17NO3S — CID 103957170

IUPAC3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
SMILESCSCCCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO3S/c1-17-7-3-2-6-13-12(16)9-4-5-10(14)11(15)8-9/h4-5,8,14-15H,2-3,6-7H2,1H3,(H,13,16)
InChIKeyDBXZTIXSHUALCJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.97
Rot. Bonds6

About 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide

3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide (PubChem CID 103957170) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
PubChem CID103957170
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
SMILESCSCCCCNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO3S/c1-17-7-3-2-6-13-12(16)9-4-5-10(14)11(15)8-9/h4-5,8,14-15H,2-3,6-7H2,1H3,(H,13,16)
InChIKeyDBXZTIXSHUALCJ-UHFFFAOYSA-N
XLogP1.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(5-methylsulfanylpentyl)benzamide
CID 104927044
4-fluoro-3-methyl-N-(4-methylsulfanylbutyl)benzamide
CID 115635798
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107
4-fluoro-3-methyl-N-(6-methylsulfanylhexyl)benzamide
CID 113412198
4-(methylamino)-N-(4-methylsulfanylbutyl)benzamide
CID 113488238
2,6-dichloro-N-(4-methylsulfanylbutyl)pyridine-4-carboxamide
CID 115635819
4-iodo-N-(5-methylsulfanylpentyl)benzamide
CID 104920149
N-(4-methylsulfanylbutyl)-2-oxo-1H-pyridine-4-carboxamide
CID 103765617
N-(5-amino-5-sulfanylidenepentyl)-3,4-dihydroxybenzamide
CID 107728397
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220
2-fluoro-N-(4-methylsulfanylbutyl)pyridine-4-carboxamide
CID 115635789
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide (CID 103957170) is 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide is CSCCCCNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide?
The InChIKey is DBXZTIXSHUALCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-17-7-3-2-6-13-12(16)9-4-5-10(14)11(15)8-9/h4-5,8,14-15H,2-3,6-7H2,1H3,(H,13,16).
What are the key properties of 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide?
3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide has a molecular weight of 255.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide is sourced from PubChem (CID 103957170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).