4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide

C21H19N3O5S — CID 2279269

IUPAC4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C21H19N3O5S/c1-16-2-12-21(13-3-16)30(27,28)23-22-14-17-6-10-20(11-7-17)29-15-18-4-8-19(9-5-18)24(25)26/h2-14,23H,15H2,1H3
InChIKeyJWJQEKBVWFAQKS-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.79
Rot. Bonds8

About 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide

4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide (PubChem CID 2279269) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
PubChem CID2279269
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C21H19N3O5S/c1-16-2-12-21(13-3-16)30(27,28)23-22-14-17-6-10-20(11-7-17)29-15-18-4-8-19(9-5-18)24(25)26/h2-14,23H,15H2,1H3
InChIKeyJWJQEKBVWFAQKS-UHFFFAOYSA-N
XLogP3.79
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzenesulfonamide
CID 17338070
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
4-methyl-N-[(E)-[4-(propan-2-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide
CID 170774931
4-ethoxy-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516660
4-bromo-N-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1027931
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370508
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
2,5-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 6892752
4-methyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 129072059

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide (CID 2279269) is 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide is Cc1ccc(S(=O)(=O)NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is JWJQEKBVWFAQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-16-2-12-21(13-3-16)30(27,28)23-22-14-17-6-10-20(11-7-17)29-15-18-4-8-19(9-5-18)24(25)26/h2-14,23H,15H2,1H3.
What are the key properties of 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide?
4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 425.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 2279269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).