N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide

C22H21BrN2O3S — CID 154718764

IUPACN-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(O/N=C/c2cccc(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C22H21BrN2O3S/c1-17-10-12-21(13-11-17)29(26,27)25-16-22(19-7-3-2-4-8-19)28-24-15-18-6-5-9-20(23)14-18/h2-15,22,25H,16H2,1H3/b24-15+
InChIKeyUCMOFGLTHWRTAU-BUVRLJJBSA-N
MW473.39 g/mol
LogP4.83
Rot. Bonds8

About N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide

N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 154718764) has the molecular formula C22H21BrN2O3S and a molecular weight of 473.39 g/mol. Its IUPAC name is N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID154718764
Molecular FormulaC22H21BrN2O3S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC NameN-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(O/N=C/c2cccc(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C22H21BrN2O3S/c1-17-10-12-21(13-11-17)29(26,27)25-16-22(19-7-3-2-4-8-19)28-24-15-18-6-5-9-20(23)14-18/h2-15,22,25H,16H2,1H3/b24-15+
InChIKeyUCMOFGLTHWRTAU-BUVRLJJBSA-N
XLogP4.83
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.83
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-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 154718760
N-[2-(4-bromophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
CID 154718753
N-[2-[(E)-(4-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 154718761
N-[2-(3-bromophenyl)-2-hydroxyethyl]-4-methylbenzenesulfonamide
CID 102146801

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide (CID 154718764) is N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(O/N=C/c2cccc(Br)c2)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is UCMOFGLTHWRTAU-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H21BrN2O3S/c1-17-10-12-21(13-11-17)29(26,27)25-16-22(19-7-3-2-4-8-19)28-24-15-18-6-5-9-20(23)14-18/h2-15,22,25H,16H2,1H3/b24-15+.
What are the key properties of N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide?
N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 473.39 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154718764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).