N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide

C25H21BrN2O3S — CID 6114794

IUPACN-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2c(OCc3cccc(Br)c3)ccc3ccccc23)cc1
InChIInChI=1S/C25H21BrN2O3S/c1-18-9-12-22(13-10-18)32(29,30)28-27-16-24-23-8-3-2-6-20(23)11-14-25(24)31-17-19-5-4-7-21(26)15-19/h2-16,28H,17H2,1H3/b27-16-
InChIKeyXHEHBZZUNKVZNU-YUMHPJSZSA-N
MW509.43 g/mol
LogP5.80
Rot. Bonds7

About N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6114794) has the molecular formula C25H21BrN2O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6114794
Molecular FormulaC25H21BrN2O3S
Molecular Weight509.43 g/mol
Exact Mass508.05
IUPAC NameN-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C\c2c(OCc3cccc(Br)c3)ccc3ccccc23)cc1
InChIInChI=1S/C25H21BrN2O3S/c1-18-9-12-22(13-10-18)32(29,30)28-27-16-24-23-8-3-2-6-20(23)11-14-25(24)31-17-19-5-4-7-21(26)15-19/h2-16,28H,17H2,1H3/b27-16-
InChIKeyXHEHBZZUNKVZNU-YUMHPJSZSA-N
XLogP5.80
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylacetamide
CID 85032915
2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 4599921
2-(benzenesulfonamido)-N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 6160921
N-[(E)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]benzenesulfonamide
CID 45055002
4-ethoxy-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 110516688
[1-[(Z)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6264639
2-(4-bromophenyl)-N-[(E)-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 19061644
N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-chlorobenzamide
CID 4108079
N-[(E)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 25251093
N-[(E)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-propylphenoxy)acetamide
CID 6871189
[1-[(Z)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6112739
N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
CID 6106773

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide (CID 6114794) is N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C\c2c(OCc3cccc(Br)c3)ccc3ccccc23)cc1.
What is the InChIKey of N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is XHEHBZZUNKVZNU-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H21BrN2O3S/c1-18-9-12-22(13-10-18)32(29,30)28-27-16-24-23-8-3-2-6-20(23)11-14-25(24)31-17-19-5-4-7-21(26)15-19/h2-16,28H,17H2,1H3/b27-16-.
What are the key properties of N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 509.43 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6114794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).