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

C28H25N5O3S — CID 4519325

IUPACN-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)C(Oc2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C28H25N5O3S/c1-20-12-16-22(17-13-20)27(30-32-37(34,35)24-18-14-21(2)15-19-24)28(36-23-8-4-3-5-9-23)33-26-11-7-6-10-25(26)29-31-33/h3-19,28,32H,1-2H3
InChIKeyBHCFHGWZYCGELA-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.01
Rot. Bonds8

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

N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 4519325) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide
PubChem CID4519325
Molecular FormulaC28H25N5O3S
Molecular Weight511.61 g/mol
Exact Mass511.17
IUPAC NameN-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)C(Oc2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C28H25N5O3S/c1-20-12-16-22(17-13-20)27(30-32-37(34,35)24-18-14-21(2)15-19-24)28(36-23-8-4-3-5-9-23)33-26-11-7-6-10-25(26)29-31-33/h3-19,28,32H,1-2H3
InChIKeyBHCFHGWZYCGELA-UHFFFAOYSA-N
XLogP5.01
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 6536218
N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 6138762
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-[(E)-[(1E)-1-hydroxyimino-1-phenylpropan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 135666045
2-(benzotriazol-1-yl)-1-(furan-2-yl)-2-phenoxyethanone
CID 3455013
4-methyl-N-[(Z)-1-phenylethylideneamino]benzenesulfonamide
CID 6287802
N-[(E)-(2-methyl-1-phenylpropylidene)amino]benzenesulfonamide
CID 5397914
4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467
4-methyl-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzenesulfonamide
CID 6383602
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide
CID 3783055

Frequently Asked Questions

What is the IUPAC name of N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide (CID 4519325) is N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)C(Oc2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is BHCFHGWZYCGELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-20-12-16-22(17-13-20)27(30-32-37(34,35)24-18-14-21(2)15-19-24)28(36-23-8-4-3-5-9-23)33-26-11-7-6-10-25(26)29-31-33/h3-19,28,32H,1-2H3.
What are the key properties of N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide?
N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 511.61 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 4519325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).