N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide

C21H23NO3S — CID 23503072

IUPACN,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
SMILESCSc1ccc(C#Cc2ccc(C(O)CCCCC(=O)NO)cc2)cc1
InChIInChI=1S/C21H23NO3S/c1-26-19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)20(23)4-2-3-5-21(24)22-25/h8-15,20,23,25H,2-5H2,1H3,(H,22,24)
InChIKeyVSPCGQNJMQZFQB-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.91
Rot. Bonds7

About N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide

N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide (PubChem CID 23503072) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide.

Molecular Properties

Compound NameN,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
PubChem CID23503072
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC NameN,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
SMILESCSc1ccc(C#Cc2ccc(C(O)CCCCC(=O)NO)cc2)cc1
InChIInChI=1S/C21H23NO3S/c1-26-19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)20(23)4-2-3-5-21(24)22-25/h8-15,20,23,25H,2-5H2,1H3,(H,22,24)
InChIKeyVSPCGQNJMQZFQB-UHFFFAOYSA-N
XLogP3.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,6-dihydroxy-6-[4-[2-(4-methylphenyl)ethynyl]phenyl]hexanamide
CID 23503045
(6R)-6-hydroxy-N-(2-methoxypropan-2-yloxy)-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide
CID 18346009
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
6-(4-cycloheptylphenyl)-N,6-dihydroxyhexanamide
CID 23503080
N,8-dihydroxy-8-naphthalen-2-yloctanamide
CID 11044829
N-hydroxy-3-(4-methylsulfanylphenyl)propanamide
CID 59191041
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
5-(4-fluorophenyl)sulfanyl-N-hydroxypentanamide
CID 137363853
N,6-dihydroxy-6-[4-(4-hydroxy-1,3-benzoxazol-2-yl)phenyl]hexanamide
CID 23503015
3-cyclopentyl-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 90581766
1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 172687995
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215

Frequently Asked Questions

What is the IUPAC name of N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide?
The IUPAC name of N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide (CID 23503072) is N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide.
What is the SMILES notation for N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide?
The canonical SMILES for N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide is CSc1ccc(C#Cc2ccc(C(O)CCCCC(=O)NO)cc2)cc1.
What is the InChIKey of N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide?
The InChIKey is VSPCGQNJMQZFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-26-19-14-10-17(11-15-19)7-6-16-8-12-18(13-9-16)20(23)4-2-3-5-21(24)22-25/h8-15,20,23,25H,2-5H2,1H3,(H,22,24).
What are the key properties of N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide?
N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide has a molecular weight of 369.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dihydroxy-6-[4-[2-(4-methylsulfanylphenyl)ethynyl]phenyl]hexanamide is sourced from PubChem (CID 23503072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).