[1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate

C24H18N2O5S — CID 4779249

IUPAC[1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/Cc2ccccc2)cc1
InChIInChI=1S/C24H18N2O5S/c27-26(28)20-11-13-21(14-12-20)32(29,30)31-24-15-10-19-8-4-5-9-22(19)23(24)17-25-16-18-6-2-1-3-7-18/h1-15,17H,16H2/b25-17+
InChIKeyQSRZQPKGOOEPAK-KOEQRZSOSA-N
MW446.48 g/mol
LogP5.13
Rot. Bonds7

About [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate

[1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate (PubChem CID 4779249) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate
PubChem CID4779249
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Name[1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/Cc2ccccc2)cc1
InChIInChI=1S/C24H18N2O5S/c27-26(28)20-11-13-21(14-12-20)32(29,30)31-24-15-10-19-8-4-5-9-22(19)23(24)17-25-16-18-6-2-1-3-7-18/h1-15,17H,16H2/b25-17+
InChIKeyQSRZQPKGOOEPAK-KOEQRZSOSA-N
XLogP5.13
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-((2-hydroxynaphthalen-1-yl)methyleneamino)-N-(1-phenylethyl)benzenesulfonamide
CID 135862920
1-[[4-(2-Phenylpropylsulfonyl)phenyl]iminomethyl]naphthalen-2-ol
CID 136239048
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-nitrobenzenesulfonamide
CID 137227565
Benzenesulfonamide, 4-[[(2-hydroxy-1-naphthalenyl)methylene]amino]-
CID 690819
1-({[4-(1-Piperidinylsulfonyl)phenyl]imino}methyl)-2-naphthol
CID 1011516
4,4'-Bis(N-(2-hydroxy-1-naphthylmethylene)amino)diphenyl sulfone
CID 3516944
(E)-N-Carbamimidoyl-4-((2-hydroxynaphthalen-1-yl)methyleneamino)benzenesulfonamide
CID 3878912
[[2,2,2-Trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
CID 143598272
(5-Ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) 4-nitrobenzenesulfonate
CID 176594398
1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol
CID 135443631
4-[(2-Methoxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 682073
1-[({4'-Nitro[1,1'-biphenyl]-4-yl}imino)methyl]-2-naphthol
CID 2193773

Frequently Asked Questions

What is the IUPAC name of [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate?
The IUPAC name of [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate (CID 4779249) is [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate?
The canonical SMILES for [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/Cc2ccccc2)cc1.
What is the InChIKey of [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate?
The InChIKey is QSRZQPKGOOEPAK-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H18N2O5S/c27-26(28)20-11-13-21(14-12-20)32(29,30)31-24-15-10-19-8-4-5-9-22(19)23(24)17-25-16-18-6-2-1-3-7-18/h1-15,17H,16H2/b25-17+.
What are the key properties of [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate?
[1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate has a molecular weight of 446.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzyliminomethyl)naphthalen-2-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 4779249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).