N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide

C17H17NO3S — CID 156781325

IUPACN-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide
SMILESCOc1ccc(C#CN(c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H17NO3S/c1-14-4-8-16(9-5-14)18(22(3,19)20)13-12-15-6-10-17(21-2)11-7-15/h4-11H,1-3H3
InChIKeyORHIWVXJNZWKFI-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.78
Rot. Bonds3

About N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide

N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide (PubChem CID 156781325) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide
PubChem CID156781325
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC NameN-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide
SMILESCOc1ccc(C#CN(c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C17H17NO3S/c1-14-4-8-16(9-5-14)18(22(3,19)20)13-12-15-6-10-17(21-2)11-7-15/h4-11H,1-3H3
InChIKeyORHIWVXJNZWKFI-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
N-ethynyl-N-(4-methylphenyl)methanesulfonamide
CID 167716685
ethane;1-methoxy-4-methylbenzene;N,N,4-trimethylaniline
CID 142497579
1-(4-methoxyphenyl)-1-(4-methylphenyl)hydrazine
CID 66898674
methyl (E)-3-acetyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]pent-2-en-4-ynoate
CID 58098240
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
1-(113C)methoxy-4-methylbenzene
CID 166176950
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
(Z)-2,3-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]but-2-enedioic acid
CID 87646415
methyl (2S)-2-hydroxy-3-[4-[2-(4-methoxyphenyl)ethynyl]-N-methylsulfonylanilino]propanoate
CID 59704808

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide (CID 156781325) is N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide is COc1ccc(C#CN(c2ccc(C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide?
The InChIKey is ORHIWVXJNZWKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-14-4-8-16(9-5-14)18(22(3,19)20)13-12-15-6-10-17(21-2)11-7-15/h4-11H,1-3H3.
What are the key properties of N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide?
N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethynyl]-N-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 156781325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).