4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide

C17H19BrN2O3S — CID 110516030

IUPAC4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
SMILESCC(C)COc1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H19BrN2O3S/c1-13(2)12-23-16-5-3-4-14(10-16)11-19-20-24(21,22)17-8-6-15(18)7-9-17/h3-11,13,20H,12H2,1-2H3/b19-11+
InChIKeyGSISGVPEHQSWSN-YBFXNURJSA-N
MW411.32 g/mol
LogP3.80
Rot. Bonds7

About 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide

4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide (PubChem CID 110516030) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
PubChem CID110516030
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
SMILESCC(C)COc1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H19BrN2O3S/c1-13(2)12-23-16-5-3-4-14(10-16)11-19-20-24(21,22)17-8-6-15(18)7-9-17/h3-11,13,20H,12H2,1-2H3/b19-11+
InChIKeyGSISGVPEHQSWSN-YBFXNURJSA-N
XLogP3.80
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.80
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

2-methoxy-5-methyl-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110518057
4-bromo-N-[(3,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643274
4-chloro-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 110516223
4-ethoxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 6908628
4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516269
4-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 6910172
4-fluoro-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]aniline
CID 110506310
N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110509597
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-fluorobenzenesulfonamide
CID 27525501
4-chloro-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516226
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-fluorobenzenesulfonamide
CID 27525499
N-[(Z)-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-fluorobenzenesulfonamide
CID 22780577

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide (CID 110516030) is 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide is CC(C)COc1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is GSISGVPEHQSWSN-YBFXNURJSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-13(2)12-23-16-5-3-4-14(10-16)11-19-20-24(21,22)17-8-6-15(18)7-9-17/h3-11,13,20H,12H2,1-2H3/b19-11+.
What are the key properties of 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 411.32 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110516030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).