N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide

C16H17BrN2O4S — CID 9231622

IUPACN-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(Br)c(/C=N\NS(=O)(=O)c2cc(C)ccc2C)cc1O
InChIInChI=1S/C16H17BrN2O4S/c1-10-4-5-11(2)16(6-10)24(21,22)19-18-9-12-7-14(20)15(23-3)8-13(12)17/h4-9,19-20H,1-3H3/b18-9-
InChIKeyKHPOGZHWOPNFAI-NVMNQCDNSA-N
MW413.29 g/mol
LogP3.09
Rot. Bonds5

About N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide

N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide (PubChem CID 9231622) has the molecular formula C16H17BrN2O4S and a molecular weight of 413.29 g/mol. Its IUPAC name is N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
PubChem CID9231622
Molecular FormulaC16H17BrN2O4S
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC NameN-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
SMILESCOc1cc(Br)c(/C=N\NS(=O)(=O)c2cc(C)ccc2C)cc1O
InChIInChI=1S/C16H17BrN2O4S/c1-10-4-5-11(2)16(6-10)24(21,22)19-18-9-12-7-14(20)15(23-3)8-13(12)17/h4-9,19-20H,1-3H3/b18-9-
InChIKeyKHPOGZHWOPNFAI-NVMNQCDNSA-N
XLogP3.09
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
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

2,5-dimethyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6907840
N-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110518051
N-[(2,4-dichlorophenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 4017599
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 136807805
4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol
CID 164566061
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135722913
N-[(E)-(3-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6892732
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 2117929
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 1001778
4-bromo-2-methoxy-5-[(phenylhydrazinylidene)methyl]phenol
CID 169381526
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
CID 110515840
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135702068

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide (CID 9231622) is N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide is COc1cc(Br)c(/C=N\NS(=O)(=O)c2cc(C)ccc2C)cc1O.
What is the InChIKey of N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide?
The InChIKey is KHPOGZHWOPNFAI-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H17BrN2O4S/c1-10-4-5-11(2)16(6-10)24(21,22)19-18-9-12-7-14(20)15(23-3)8-13(12)17/h4-9,19-20H,1-3H3/b18-9-.
What are the key properties of N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide?
N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide has a molecular weight of 413.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 9231622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).