N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide

C23H20N4O2S — CID 3783055

IUPACN-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#CCn2nnc3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C23H20N4O2S/c1-18-13-15-20(16-14-18)30(28,29)25-21(19-8-3-2-4-9-19)11-7-17-27-23-12-6-5-10-22(23)24-26-27/h2-6,8-10,12-16,21,25H,17H2,1H3
InChIKeyLHDYQYFVBJXCLF-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.46
Rot. Bonds5

About N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide

N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 3783055) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID3783055
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC NameN-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#CCn2nnc3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C23H20N4O2S/c1-18-13-15-20(16-14-18)30(28,29)25-21(19-8-3-2-4-9-19)11-7-17-27-23-12-6-5-10-22(23)24-26-27/h2-6,8-10,12-16,21,25H,17H2,1H3
InChIKeyLHDYQYFVBJXCLF-UHFFFAOYSA-N
XLogP3.46
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1,5-diphenylpent-2-ynyl]-4-methylbenzenesulfonamide
CID 102410746
N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 6536218
4-methyl-N-[3-(2-oxo-1,3-oxazolidin-3-yl)-1-phenylprop-2-ynyl]benzenesulfonamide
CID 102582929
N-[2-(benzotriazol-1-yl)ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 154848638
N-(1-phenylhept-2-ynyl)benzenesulfonamide
CID 11522715
N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
CID 23649829
N-[(1S)-5-(cyclohexen-1-yl)-1-phenylpenta-2,4-diynyl]-4-methylbenzenesulfonamide
CID 102313854
1-(propan-2-ylsulfonylmethyl)benzotriazole
CID 5096339
N-[[2-(benzotriazol-1-yl)-1-(furan-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 4522483
N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide
CID 86665018
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide (CID 3783055) is N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C#CCn2nnc3ccccc32)c2ccccc2)cc1.
What is the InChIKey of N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is LHDYQYFVBJXCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-18-13-15-20(16-14-18)30(28,29)25-21(19-8-3-2-4-9-19)11-7-17-27-23-12-6-5-10-22(23)24-26-27/h2-6,8-10,12-16,21,25H,17H2,1H3.
What are the key properties of N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide?
N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 416.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3783055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).