N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

C18H21BrN2O4S — CID 6134725

IUPACN-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1cc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(C)C
InChIInChI=1S/C18H21BrN2O4S/c1-12(2)25-18-16(19)9-14(10-17(18)24-4)11-20-21-26(22,23)15-7-5-13(3)6-8-15/h5-12,21H,1-4H3/b20-11-
InChIKeyLJIZXXIJFMYXOJ-JAIQZWGSSA-N
MW441.35 g/mol
LogP3.87
Rot. Bonds7

About N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 6134725) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID6134725
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1cc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(C)C
InChIInChI=1S/C18H21BrN2O4S/c1-12(2)25-18-16(19)9-14(10-17(18)24-4)11-20-21-26(22,23)15-7-5-13(3)6-8-15/h5-12,21H,1-4H3/b20-11-
InChIKeyLJIZXXIJFMYXOJ-JAIQZWGSSA-N
XLogP3.87
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 53.87
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

(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 110519011
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 1369575
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 136849979
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516421
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516716
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517643
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517739
N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517815
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517208
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516388

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (CID 6134725) is N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is COc1cc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(C)C.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is LJIZXXIJFMYXOJ-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c1-12(2)25-18-16(19)9-14(10-17(18)24-4)11-20-21-26(22,23)15-7-5-13(3)6-8-15/h5-12,21H,1-4H3/b20-11-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 441.35 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6134725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).