N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide

C25H21N5O2S — CID 86665018

IUPACN-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(/Cn2nnc3ccccc32)c2cccc3ccccc23)cc1
InChIInChI=1S/C25H21N5O2S/c1-18-13-15-20(16-14-18)33(31,32)29-27-24(17-30-25-12-5-4-11-23(25)26-28-30)22-10-6-8-19-7-2-3-9-21(19)22/h2-16,29H,17H2,1H3/b27-24-
InChIKeyZNNMZQFNXAMIRC-PNHLSOANSA-N
MW455.54 g/mol
LogP4.28
Rot. Bonds6

About N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 86665018) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide
PubChem CID86665018
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC NameN-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(/Cn2nnc3ccccc32)c2cccc3ccccc23)cc1
InChIInChI=1S/C25H21N5O2S/c1-18-13-15-20(16-14-18)33(31,32)29-27-24(17-30-25-12-5-4-11-23(25)26-28-30)22-10-6-8-19-7-2-3-9-21(19)22/h2-16,29H,17H2,1H3/b27-24-
InChIKeyZNNMZQFNXAMIRC-PNHLSOANSA-N
XLogP4.28
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.28
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-[(Z)-[2-(benzotriazol-1-yl)-1-(4-methylphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 6536218
N-[[2-(benzotriazol-1-yl)-1-(furan-2-yl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 4522483
N-[2-(benzotriazol-1-yl)ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 154848638
2-(benzotriazol-1-ylmethyl)-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylguanidine
CID 3825973
4-methyl-N-[1-(2-methylphenyl)ethylideneamino]benzenesulfonamide
CID 141470988
N-[[2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenoxyethylidene]amino]-4-methylbenzenesulfonamide
CID 4519325
N-[(E)-[1-(benzotriazol-1-yl)-1-pyrrol-1-yloctadecan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 6138762
[(4-methylphenyl)sulfonylamino] naphthalene-1-carboxylate
CID 174784380
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
N-[4-(benzotriazol-1-yl)-1-phenylbut-2-ynyl]-4-methylbenzenesulfonamide
CID 3783055
N-[(E)-1,2-diphenylethylideneamino]-4-methylbenzenesulfonamide
CID 6370396
4-methyl-N-[(Z)-1-(1-methylindol-2-yl)ethylideneamino]benzenesulfonamide
CID 5467026

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide (CID 86665018) is N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C(/Cn2nnc3ccccc32)c2cccc3ccccc23)cc1.
What is the InChIKey of N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is ZNNMZQFNXAMIRC-PNHLSOANSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-18-13-15-20(16-14-18)33(31,32)29-27-24(17-30-25-12-5-4-11-23(25)26-28-30)22-10-6-8-19-7-2-3-9-21(19)22/h2-16,29H,17H2,1H3/b27-24-.
What are the key properties of N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 455.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(benzotriazol-1-yl)-1-naphthalen-1-ylethylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 86665018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).