N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide

C24H20ClNO2S — CID 129127567

IUPACN-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#C/C=C/c2ccc(Cl)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H20ClNO2S/c1-20-10-16-24(17-11-20)29(27,28)26(19-22-8-3-2-4-9-22)18-6-5-7-21-12-14-23(25)15-13-21/h2-5,7-17H,19H2,1H3/b7-5+
InChIKeyVGUJNYWNKRHUBN-FNORWQNLSA-N
MW421.95 g/mol
LogP5.51
Rot. Bonds5

About N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide

N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide (PubChem CID 129127567) has the molecular formula C24H20ClNO2S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide
PubChem CID129127567
Molecular FormulaC24H20ClNO2S
Molecular Weight421.95 g/mol
Exact Mass421.09
IUPAC NameN-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#C/C=C/c2ccc(Cl)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H20ClNO2S/c1-20-10-16-24(17-11-20)29(27,28)26(19-22-8-3-2-4-9-22)18-6-5-7-21-12-14-23(25)15-13-21/h2-5,7-17H,19H2,1H3/b7-5+
InChIKeyVGUJNYWNKRHUBN-FNORWQNLSA-N
XLogP5.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1,1-diphenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 102582934
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methylideneamino]benzamide
CID 3518058
N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide
CID 135069917
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134850121
N,N-dibenzyl-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891681
(E)-N-benzyl-2-(4-methylphenyl)-N-propan-2-ylethenesulfonamide
CID 52697174

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide (CID 129127567) is N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#C/C=C/c2ccc(Cl)cc2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is VGUJNYWNKRHUBN-FNORWQNLSA-N. The full InChI is InChI=1S/C24H20ClNO2S/c1-20-10-16-24(17-11-20)29(27,28)26(19-22-8-3-2-4-9-22)18-6-5-7-21-12-14-23(25)15-13-21/h2-5,7-17H,19H2,1H3/b7-5+.
What are the key properties of N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 421.95 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-4-(4-chlorophenyl)but-3-en-1-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 129127567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).