N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide

C22H21BrN2O4S — CID 6872611

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O4S/c1-2-28-22-14-18(15-24-25-30(26,27)20-6-4-3-5-7-20)10-13-21(22)29-16-17-8-11-19(23)12-9-17/h3-15,25H,2,16H2,1H3/b24-15+
InChIKeyBSDQOBSPWCUBEH-BUVRLJJBSA-N
MW489.39 g/mol
LogP4.74
Rot. Bonds9

About N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide (PubChem CID 6872611) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
PubChem CID6872611
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O4S/c1-2-28-22-14-18(15-24-25-30(26,27)20-6-4-3-5-7-20)10-13-21(22)29-16-17-8-11-19(23)12-9-17/h3-15,25H,2,16H2,1H3/b24-15+
InChIKeyBSDQOBSPWCUBEH-BUVRLJJBSA-N
XLogP4.74
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.74
H-Bond Donors ≤ 51
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

N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide
CID 110509572
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135738480
N-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 1342169
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368592
4-ethoxy-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516660
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509660
N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]naphthalene-2-sulfonamide
CID 3813802
[4-[(Z)-(benzenesulfonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-propoxybenzoate
CID 6114211
N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3500177
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide (CID 6872611) is N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide is CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide?
The InChIKey is BSDQOBSPWCUBEH-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H21BrN2O4S/c1-2-28-22-14-18(15-24-25-30(26,27)20-6-4-3-5-7-20)10-13-21(22)29-16-17-8-11-19(23)12-9-17/h3-15,25H,2,16H2,1H3/b24-15+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide?
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide has a molecular weight of 489.39 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 6872611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).