1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole

C29H25N3O2S — CID 4593153

IUPAC1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole
SMILESO=S(=O)(c1ccccc1)C(C=Cn1nnc2ccccc21)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H25N3O2S/c33-35(34,26-16-8-3-9-17-26)29(22-24-12-4-1-5-13-24,23-25-14-6-2-7-15-25)20-21-32-28-19-11-10-18-27(28)30-31-32/h1-21H,22-23H2
InChIKeyZQCFHOVLXNZZGE-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.60
Rot. Bonds8

About 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole

1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole (PubChem CID 4593153) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole
PubChem CID4593153
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC Name1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole
SMILESO=S(=O)(c1ccccc1)C(C=Cn1nnc2ccccc21)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H25N3O2S/c33-35(34,26-16-8-3-9-17-26)29(22-24-12-4-1-5-13-24,23-25-14-6-2-7-15-25)20-21-32-28-19-11-10-18-27(28)30-31-32/h1-21H,22-23H2
InChIKeyZQCFHOVLXNZZGE-UHFFFAOYSA-N
XLogP5.60
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzenesulfonyl)-2-benzylbut-3-enyl]benzene
CID 71382071
[(E)-1-(benzotriazol-1-yl)-4-phenylbut-1-en-2-yl] trifluoromethanesulfonate
CID 6297128
[2-(benzenesulfonyl)-2-benzylpent-4-enyl]benzene
CID 102026449
[1-(benzotriazol-1-yl)-3-(4-chlorophenyl)prop-1-en-2-yl] trifluoromethanesulfonate
CID 3720204
1-[4-(benzenesulfonyl)phenyl]benzotriazole
CID 23907838
1-[(E)-2-(2-methylphenyl)ethenyl]benzotriazole
CID 26794182
1-(propan-2-ylsulfonylmethyl)benzotriazole
CID 5096339
1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide
CID 14642091
N'-[1-(benzotriazol-1-yl)prop-1-en-2-yl]-3-phenylpropanehydrazide
CID 5071113
2-(benzenesulfonyl)-2-benzyl-3-phenylpropanenitrile
CID 134094764
lithium 1-(1-ethoxyprop-2-enyl)benzotriazole
CID 10262493
[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
CID 141207433

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole?
The IUPAC name of 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole (CID 4593153) is 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole?
The canonical SMILES for 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole is O=S(=O)(c1ccccc1)C(C=Cn1nnc2ccccc21)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole?
The InChIKey is ZQCFHOVLXNZZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c33-35(34,26-16-8-3-9-17-26)29(22-24-12-4-1-5-13-24,23-25-14-6-2-7-15-25)20-21-32-28-19-11-10-18-27(28)30-31-32/h1-21H,22-23H2.
What are the key properties of 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole?
1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole has a molecular weight of 479.61 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-3-benzyl-4-phenylbut-1-enyl]benzotriazole is sourced from PubChem (CID 4593153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).