N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide

C27H27NO3S — CID 25227758

IUPACN-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(/C(C#Cc2ccc(C)cc2)=C/CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO3S/c1-21-6-10-23(11-7-21)12-13-24(25-14-16-26(31-3)17-15-25)5-4-20-28-32(29,30)27-18-8-22(2)9-19-27/h5-11,14-19,28H,4,20H2,1-3H3/b24-5+
InChIKeyNIKPRKACHOJGDM-ZXKDJJQISA-N
MW445.58 g/mol
LogP5.12
Rot. Bonds7

About N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide

N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide (PubChem CID 25227758) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide
PubChem CID25227758
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC NameN-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(/C(C#Cc2ccc(C)cc2)=C/CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO3S/c1-21-6-10-23(11-7-21)12-13-24(25-14-16-26(31-3)17-15-25)5-4-20-28-32(29,30)27-18-8-22(2)9-19-27/h5-11,14-19,28H,4,20H2,1-3H3/b24-5+
InChIKeyNIKPRKACHOJGDM-ZXKDJJQISA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol
CID 141482912
N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 2055080
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
N-[2,2-bis(4-methoxyphenyl)ethenyl]-4-methylbenzenesulfonamide
CID 122398695
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
CID 90553317
N-[4-(3-methoxyphenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 101430964
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553137
N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087
ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate
CID 172880304

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide (CID 25227758) is N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide is COc1ccc(/C(C#Cc2ccc(C)cc2)=C/CCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is NIKPRKACHOJGDM-ZXKDJJQISA-N. The full InChI is InChI=1S/C27H27NO3S/c1-21-6-10-23(11-7-21)12-13-24(25-14-16-26(31-3)17-15-25)5-4-20-28-32(29,30)27-18-8-22(2)9-19-27/h5-11,14-19,28H,4,20H2,1-3H3/b24-5+.
What are the key properties of N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide?
N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 445.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-(4-methoxyphenyl)-6-(4-methylphenyl)hex-3-en-5-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 25227758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).