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

C22H21FN2O3S — CID 154718760

IUPACN-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(O/N=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-17-7-13-21(14-8-17)29(26,27)25-16-22(19-5-3-2-4-6-19)28-24-15-18-9-11-20(23)12-10-18/h2-15,22,25H,16H2,1H3/b24-15+
InChIKeyQMGYEZHAJFMTEM-BUVRLJJBSA-N
MW412.49 g/mol
LogP4.20
Rot. Bonds8

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

N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 154718760) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID154718760
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC NameN-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(O/N=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-17-7-13-21(14-8-17)29(26,27)25-16-22(19-5-3-2-4-6-19)28-24-15-18-9-11-20(23)12-10-18/h2-15,22,25H,16H2,1H3/b24-15+
InChIKeyQMGYEZHAJFMTEM-BUVRLJJBSA-N
XLogP4.20
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.20
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-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
CID 154718748
N-[2-(2-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
CID 154718754
N-[2-(4-fluorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]-4-methylbenzenesulfonamide
CID 154718755
N-[2-[(E)-(4-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 154718761
4-methyl-N-[2-[(E)-naphthalen-1-ylmethylideneamino]oxy-2-phenylethyl]benzenesulfonamide
CID 154718763
N-[2-[(E)-(3-bromophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 154718764
4-methyl-N-[2-[(E)-naphthalen-2-ylmethylideneamino]oxy-2-phenylethyl]benzenesulfonamide
CID 154718765
[1-(2-Fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] nitrate
CID 46201548
N-(2-(3-fluorophenyl)-2-methoxyethyl)-4-methylbenzenesulfonamide
CID 90623047
4-ethyl-N-(2-(3-fluorophenyl)-2-methoxyethyl)benzenesulfonamide
CID 90623053
N-(2-(3-fluorophenyl)-2-methoxyethyl)-4-propylbenzenesulfonamide
CID 90623072
N-[2-(4-fluorophenyl)-2-prop-2-enoxyethyl]-4-methylbenzenesulfonamide
CID 101575954

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide (CID 154718760) is N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(O/N=C/c2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is QMGYEZHAJFMTEM-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-17-7-13-21(14-8-17)29(26,27)25-16-22(19-5-3-2-4-6-19)28-24-15-18-9-11-20(23)12-10-18/h2-15,22,25H,16H2,1H3/b24-15+.
What are the key properties of N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide?
N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 412.49 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-(4-fluorophenyl)methylideneamino]oxy-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154718760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).