4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide

C17H17Cl3N2O3S — CID 110516269

IUPAC4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
SMILESCC(C)COc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H17Cl3N2O3S/c1-11(2)10-25-17-15(19)7-12(8-16(17)20)9-21-22-26(23,24)14-5-3-13(18)4-6-14/h3-9,11,22H,10H2,1-2H3/b21-9+
InChIKeyQOYBBKNVTVLCQZ-ZVBGSRNCSA-N
MW435.76 g/mol
LogP4.99
Rot. Bonds7

About 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide

4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide (PubChem CID 110516269) has the molecular formula C17H17Cl3N2O3S and a molecular weight of 435.76 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
PubChem CID110516269
Molecular FormulaC17H17Cl3N2O3S
Molecular Weight435.76 g/mol
Exact Mass434.00
IUPAC Name4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
SMILESCC(C)COc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H17Cl3N2O3S/c1-11(2)10-25-17-15(19)7-12(8-16(17)20)9-21-22-26(23,24)14-5-3-13(18)4-6-14/h3-9,11,22H,10H2,1-2H3/b21-9+
InChIKeyQOYBBKNVTVLCQZ-ZVBGSRNCSA-N
XLogP4.99
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.76
LogP ≤ 54.99
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

4-chloro-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516226
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136873392
4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide
CID 5186427
4-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 5431289
N-[(4-chlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 2643147
4-chloro-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 110516223
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517653
4-bromo-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516030
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6910107
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516392
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
5-chloro-2-methoxy-N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110517026

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide (CID 110516269) is 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide is CC(C)COc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is QOYBBKNVTVLCQZ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H17Cl3N2O3S/c1-11(2)10-25-17-15(19)7-12(8-16(17)20)9-21-22-26(23,24)14-5-3-13(18)4-6-14/h3-9,11,22H,10H2,1-2H3/b21-9+.
What are the key properties of 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide?
4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 435.76 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110516269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).