4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide

C30H25NO2S — CID 177481573

IUPAC4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C/c2ccccc2)c2ccccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C30H25NO2S/c1-25-18-22-29(23-19-25)34(32,33)31(24-10-15-26-11-4-2-5-12-26)30-17-9-8-16-28(30)21-20-27-13-6-3-7-14-27/h2-19,22-23H,24H2,1H3/b15-10+
InChIKeyULLFDBODWRNKCE-XNTDXEJSSA-N
MW463.60 g/mol
LogP6.30
Rot. Bonds6

About 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide

4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide (PubChem CID 177481573) has the molecular formula C30H25NO2S and a molecular weight of 463.60 g/mol. Its IUPAC name is 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
PubChem CID177481573
Molecular FormulaC30H25NO2S
Molecular Weight463.60 g/mol
Exact Mass463.16
IUPAC Name4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C/c2ccccc2)c2ccccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C30H25NO2S/c1-25-18-22-29(23-19-25)34(32,33)31(24-10-15-26-11-4-2-5-12-26)30-17-9-8-16-28(30)21-20-27-13-6-3-7-14-27/h2-19,22-23H,24H2,1H3/b15-10+
InChIKeyULLFDBODWRNKCE-XNTDXEJSSA-N
XLogP6.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
CID 154709950
2-[[(E)-3-(3-methylphenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
CID 154710071
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 46188827
N-[3-formyl-4-(trifluoromethyl)phenyl]-4-methyl-N-(3-phenylprop-2-enyl)benzenesulfonamide
CID 169040724
4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]benzenesulfonamide
CID 101398637
4-methyl-N,N-bis[(E)-3-phenylprop-2-enyl]aniline
CID 10617075
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563
N-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 132517238
(4-methylphenyl)-oxo-(3-phenylprop-2-enoxy)-sulfanylidene-λ6-sulfane
CID 54209699
N-[(E)-1,5-diphenylpent-4-enyl]-N,4-dimethylbenzenesulfonamide
CID 177370389
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
CID 10542631

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide (CID 177481573) is 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C/C=C/c2ccccc2)c2ccccc2C#Cc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The InChIKey is ULLFDBODWRNKCE-XNTDXEJSSA-N. The full InChI is InChI=1S/C30H25NO2S/c1-25-18-22-29(23-19-25)34(32,33)31(24-10-15-26-11-4-2-5-12-26)30-17-9-8-16-28(30)21-20-27-13-6-3-7-14-27/h2-19,22-23H,24H2,1H3/b15-10+.
What are the key properties of 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 177481573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).