N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide

C18H16N2O3S — CID 119043976

IUPACN-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)Nc2ccccc2CS(C)=O)c1
InChIInChI=1S/C18H16N2O3S/c1-3-13-7-6-9-15(11-13)19-17(21)18(22)20-16-10-5-4-8-14(16)12-24(2)23/h1,4-11H,12H2,2H3,(H,19,21)(H,20,22)
InChIKeyRGMXQTWPCXFBCN-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.12
Rot. Bonds4

About N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide

N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide (PubChem CID 119043976) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide
PubChem CID119043976
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide
SMILESC#Cc1cccc(NC(=O)C(=O)Nc2ccccc2CS(C)=O)c1
InChIInChI=1S/C18H16N2O3S/c1-3-13-7-6-9-15(11-13)19-17(21)18(22)20-16-10-5-4-8-14(16)12-24(2)23/h1,4-11H,12H2,2H3,(H,19,21)(H,20,22)
InChIKeyRGMXQTWPCXFBCN-UHFFFAOYSA-N
XLogP2.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 99584775
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CID 99835822
(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide
CID 97306982
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N'-(3-ethynylphenyl)-N-[3-(2-fluoroethoxy)phenyl]oxamide
CID 99584902
N'-(3-ethynylphenyl)-N-(2-hydroxy-2-thiophen-2-ylpropyl)oxamide
CID 111444414
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
CID 24698325
N-(3-ethynylphenyl)-2-(4-sulfanylphenyl)acetamide
CID 107019222
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-phenylprop-2-ynamide
CID 122144789
N-(3-ethynylphenyl)-2-(phenoxymethyl)benzamide
CID 24676287
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide?
The IUPAC name of N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide (CID 119043976) is N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide?
The canonical SMILES for N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide is C#Cc1cccc(NC(=O)C(=O)Nc2ccccc2CS(C)=O)c1.
What is the InChIKey of N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide?
The InChIKey is RGMXQTWPCXFBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-3-13-7-6-9-15(11-13)19-17(21)18(22)20-16-10-5-4-8-14(16)12-24(2)23/h1,4-11H,12H2,2H3,(H,19,21)(H,20,22).
What are the key properties of N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide?
N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide has a molecular weight of 340.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide is sourced from PubChem (CID 119043976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).