2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

C26H22BrN3O4S — CID 4599921

IUPAC2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
SMILESO=C(CNS(=O)(=O)c1ccccc1)NN=Cc1c(OCc2cccc(Br)c2)ccc2ccccc12
InChIInChI=1S/C26H22BrN3O4S/c27-21-9-6-7-19(15-21)18-34-25-14-13-20-8-4-5-12-23(20)24(25)16-28-30-26(31)17-29-35(32,33)22-10-2-1-3-11-22/h1-16,29H,17-18H2,(H,30,31)
InChIKeyZERXCXITHRNWOP-UHFFFAOYSA-N
MW552.45 g/mol
LogP4.61
Rot. Bonds9

About 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide

2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (PubChem CID 4599921) has the molecular formula C26H22BrN3O4S and a molecular weight of 552.45 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
PubChem CID4599921
Molecular FormulaC26H22BrN3O4S
Molecular Weight552.45 g/mol
Exact Mass551.05
IUPAC Name2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
SMILESO=C(CNS(=O)(=O)c1ccccc1)NN=Cc1c(OCc2cccc(Br)c2)ccc2ccccc12
InChIInChI=1S/C26H22BrN3O4S/c27-21-9-6-7-19(15-21)18-34-25-14-13-20-8-4-5-12-23(20)24(25)16-28-30-26(31)17-29-35(32,33)22-10-2-1-3-11-22/h1-16,29H,17-18H2,(H,30,31)
InChIKeyZERXCXITHRNWOP-UHFFFAOYSA-N
XLogP4.61
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(benzenesulfonamido)-N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 6160921
N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-phenylacetamide
CID 85032915
N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
CID 6106773
N-[(Z)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 6114794
N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-chlorobenzamide
CID 4108079
[1-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 6157269
N-[(E)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-propylphenoxy)acetamide
CID 6871189
N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(4-butylphenoxy)acetamide
CID 3249643
N-[(E)-[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 25251093
N'-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 5195606
2-(benzenesulfonamido)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136678607
2-(benzenesulfonamido)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 92534256

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?
The IUPAC name of 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide (CID 4599921) is 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is O=C(CNS(=O)(=O)c1ccccc1)NN=Cc1c(OCc2cccc(Br)c2)ccc2ccccc12.
What is the InChIKey of 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?
The InChIKey is ZERXCXITHRNWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O4S/c27-21-9-6-7-19(15-21)18-34-25-14-13-20-8-4-5-12-23(20)24(25)16-28-30-26(31)17-29-35(32,33)22-10-2-1-3-11-22/h1-16,29H,17-18H2,(H,30,31).
What are the key properties of 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide?
2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide has a molecular weight of 552.45 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[[2-[(3-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide is sourced from PubChem (CID 4599921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).