N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide

C24H23BrN2O3S — CID 177432918

IUPACN-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C/CO/N=C/c2ccc(Br)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H23BrN2O3S/c1-20-8-14-24(15-9-20)31(28,29)27(19-22-6-3-2-4-7-22)16-5-17-30-26-18-21-10-12-23(25)13-11-21/h2-16,18H,17,19H2,1H3/b16-5+,26-18+
InChIKeyFUXGRLRBIOONLE-JCXFIBSJSA-N
MW499.43 g/mol
LogP5.51
Rot. Bonds9

About N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide

N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide (PubChem CID 177432918) has the molecular formula C24H23BrN2O3S and a molecular weight of 499.43 g/mol. Its IUPAC name is N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide
PubChem CID177432918
Molecular FormulaC24H23BrN2O3S
Molecular Weight499.43 g/mol
Exact Mass498.06
IUPAC NameN-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C/CO/N=C/c2ccc(Br)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C24H23BrN2O3S/c1-20-8-14-24(15-9-20)31(28,29)27(19-22-6-3-2-4-7-22)16-5-17-30-26-18-21-10-12-23(25)13-11-21/h2-16,18H,17,19H2,1H3/b16-5+,26-18+
InChIKeyFUXGRLRBIOONLE-JCXFIBSJSA-N
XLogP5.51
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[(E)-benzylideneamino]oxyprop-1-enyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 177497660
N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 15471008
N-benzyl-4-methyl-N-[(E)-2-tributylstannylethenyl]benzenesulfonamide
CID 177483616
N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide
CID 134875223
N-[(E)-(4-bromophenyl)methylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 138981299
ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate
CID 25198339
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
4-methyl-N-(2-phenylethyl)-N-[(E)-prop-1-enyl]benzenesulfonamide
CID 101156823
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
N-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43878959

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide (CID 177432918) is N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(/C=C/CO/N=C/c2ccc(Br)cc2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide?
The InChIKey is FUXGRLRBIOONLE-JCXFIBSJSA-N. The full InChI is InChI=1S/C24H23BrN2O3S/c1-20-8-14-24(15-9-20)31(28,29)27(19-22-6-3-2-4-7-22)16-5-17-30-26-18-21-10-12-23(25)13-11-21/h2-16,18H,17,19H2,1H3/b16-5+,26-18+.
What are the key properties of N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide has a molecular weight of 499.43 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177432918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).