N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

C15H15BrN2O4S — CID 1369575

IUPACN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C15H15BrN2O4S/c1-10-3-5-12(6-4-10)23(20,21)18-17-9-11-7-13(16)15(19)14(8-11)22-2/h3-9,18-19H,1-2H3
InChIKeyQOHUJNAJUYPKQA-UHFFFAOYSA-N
MW399.27 g/mol
LogP2.78
Rot. Bonds5

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 1369575) has the molecular formula C15H15BrN2O4S and a molecular weight of 399.27 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID1369575
Molecular FormulaC15H15BrN2O4S
Molecular Weight399.27 g/mol
Exact Mass397.99
IUPAC NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C15H15BrN2O4S/c1-10-3-5-12(6-4-10)23(20,21)18-17-9-11-7-13(16)15(19)14(8-11)22-2/h3-9,18-19H,1-2H3
InChIKeyQOHUJNAJUYPKQA-UHFFFAOYSA-N
XLogP2.78
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 136849979
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6134725
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135873358
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516421
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137162629
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516716
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135795952
N-[(E)-(3-chloro-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6872847
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135515696
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135615203

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (CID 1369575) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)cc(Br)c1O.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is QOHUJNAJUYPKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O4S/c1-10-3-5-12(6-4-10)23(20,21)18-17-9-11-7-13(16)15(19)14(8-11)22-2/h3-9,18-19H,1-2H3.
What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 399.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1369575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).