N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide

C23H27NO2S — CID 144791706

IUPACN-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide
SMILESCSC(C)(CCCCCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C23H27NO2S/c1-23(27-2,22(25)24-26)18-8-4-7-11-20-13-16-21(17-14-20)15-12-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,16-17,26H,4,7-8,11,18H2,1-2H3,(H,24,25)
InChIKeyBOGHMSPUHFTZLD-UHFFFAOYSA-N
MW381.54 g/mol
LogP4.82
Rot. Bonds8

About N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide

N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide (PubChem CID 144791706) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide.

Molecular Properties

Compound NameN-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide
PubChem CID144791706
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC NameN-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide
SMILESCSC(C)(CCCCCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C23H27NO2S/c1-23(27-2,22(25)24-26)18-8-4-7-11-20-13-16-21(17-14-20)15-12-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,16-17,26H,4,7-8,11,18H2,1-2H3,(H,24,25)
InChIKeyBOGHMSPUHFTZLD-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-2-methyl-2-methylsulfanyl-6-[4-(2-phenylethynyl)phenyl]hexanamide
CID 144791696
N-hydroxy-2-methyl-2-methylsulfanyl-5-(4-thiophen-2-ylphenyl)pentanamide
CID 144791758
3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one
CID 122450310
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
N,2-dihydroxy-2-methyl-4-phenylbutanamide
CID 18686340
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
CID 139782915
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
N-[(2R)-4-hydroxy-2-methyl-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(6,6,6-trifluorohexyl)phenyl]ethynyl]benzamide
CID 159308294
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
27,27-dimethyloctacosylbenzene
CID 140589361
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide?
The IUPAC name of N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide (CID 144791706) is N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide.
What is the SMILES notation for N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide?
The canonical SMILES for N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide is CSC(C)(CCCCCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide?
The InChIKey is BOGHMSPUHFTZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2S/c1-23(27-2,22(25)24-26)18-8-4-7-11-20-13-16-21(17-14-20)15-12-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,16-17,26H,4,7-8,11,18H2,1-2H3,(H,24,25).
What are the key properties of N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide?
N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide has a molecular weight of 381.54 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methyl-2-methylsulfanyl-7-[4-(2-phenylethynyl)phenyl]heptanamide is sourced from PubChem (CID 144791706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).