N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide

C17H26N2O3S — CID 95773556

IUPACN-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide
SMILESC[S@](=O)c1cccc(NC(=O)C(=O)NCCCCC(C)(C)C)c1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)10-5-6-11-18-15(20)16(21)19-13-8-7-9-14(12-13)23(4)22/h7-9,12H,5-6,10-11H2,1-4H3,(H,18,20)(H,19,21)/t23-/m0/s1
InChIKeyQKKUIIXLWXOWEN-QHCPKHFHSA-N
MW338.47 g/mol
LogP2.70
Rot. Bonds6

About N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide

N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide (PubChem CID 95773556) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide.

Molecular Properties

Compound NameN-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide
PubChem CID95773556
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide
SMILESC[S@](=O)c1cccc(NC(=O)C(=O)NCCCCC(C)(C)C)c1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)10-5-6-11-18-15(20)16(21)19-13-8-7-9-14(12-13)23(4)22/h7-9,12H,5-6,10-11H2,1-4H3,(H,18,20)(H,19,21)/t23-/m0/s1
InChIKeyQKKUIIXLWXOWEN-QHCPKHFHSA-N
XLogP2.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 21442505
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
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CID 108519583
N'-(3-bromophenyl)-N-(3-hydroxypropyl)oxamide
CID 568365
(2S)-2-amino-3,3-dimethyl-N-(3-methylsulfinylphenyl)butanamide;hydrochloride
CID 119743912
N-(3-hydroxypropyl)-N'-(3-methoxyphenyl)oxamide
CID 2247264
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99777248
N'-(3-acetamidophenyl)-N-(2-aminoethyl)oxamide
CID 43316047
N'-[3-(dimethylamino)phenyl]-N-pentyloxamide
CID 108521710
3-[[2-(3-chloroanilino)-2-oxoacetyl]amino]propyl-dimethylazanium
CID 7541412
N-(6-hydroxyhexyl)-N'-phenyloxamide
CID 50850958
N-(2-acetamidoethyl)-N'-(3-fluorophenyl)oxamide
CID 47226155

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide?
The IUPAC name of N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide (CID 95773556) is N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide.
What is the SMILES notation for N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide?
The canonical SMILES for N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide is C[S@](=O)c1cccc(NC(=O)C(=O)NCCCCC(C)(C)C)c1.
What is the InChIKey of N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide?
The InChIKey is QKKUIIXLWXOWEN-QHCPKHFHSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)10-5-6-11-18-15(20)16(21)19-13-8-7-9-14(12-13)23(4)22/h7-9,12H,5-6,10-11H2,1-4H3,(H,18,20)(H,19,21)/t23-/m0/s1.
What are the key properties of N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide?
N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide has a molecular weight of 338.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylhexyl)-N'-[3-[(S)-methylsulfinyl]phenyl]oxamide is sourced from PubChem (CID 95773556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).