N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide

C22H21N5O2S — CID 6536218

IUPACN-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(/C(Cn2nnc3ccccc32)=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N5O2S/c1-16-7-11-18(12-8-16)21(15-27-22-6-4-3-5-20(22)23-25-27)24-26-30(28,29)19-13-9-17(2)10-14-19/h3-14,26H,15H2,1-2H3/b24-21+
InChIKeyKFYDPOYSXBFOOR-DARPEHSRSA-N
MW419.51 g/mol
LogP3.43
Rot. Bonds6

About N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide

N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 6536218) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
PubChem CID6536218
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(/C(Cn2nnc3ccccc32)=N/NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N5O2S/c1-16-7-11-18(12-8-16)21(15-27-22-6-4-3-5-20(22)23-25-27)24-26-30(28,29)19-13-9-17(2)10-14-19/h3-14,26H,15H2,1-2H3/b24-21+
InChIKeyKFYDPOYSXBFOOR-DARPEHSRSA-N
XLogP3.43
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide
CID 4519325
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-[(E)-1,2-diphenylethylideneamino]-4-methylbenzenesulfonamide
CID 6370396
(E)-2-(benzotriazol-1-yl)-N-[(Z)-[2-(benzotriazol-1-yl)-1-phenylethylidene]amino]-1-phenylethanimine
CID 6525569
N-[2-(benzotriazol-1-yl)ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 154848638
N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 6138762
2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine
CID 3825973
N-[[2-(N-ethylanilino)-1-phenylethylidene]amino]-4-methylbenzenesulfonamide
CID 3796492
N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide
CID 3783055
2-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 856334

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide (CID 6536218) is N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(/C(Cn2nnc3ccccc32)=N/NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is KFYDPOYSXBFOOR-DARPEHSRSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-16-7-11-18(12-8-16)21(15-27-22-6-4-3-5-20(22)23-25-27)24-26-30(28,29)19-13-9-17(2)10-14-19/h3-14,26H,15H2,1-2H3/b24-21+.
What are the key properties of N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide?
N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6536218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).