3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide

C17H18Cl2N2O3S — CID 110516135

IUPAC3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide
SMILESCC(C)(C)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H18Cl2N2O3S/c1-17(2,3)24-13-6-4-12(5-7-13)11-20-21-25(22,23)14-8-9-15(18)16(19)10-14/h4-11,21H,1-3H3/b20-11+
InChIKeyJXPJEAVNRLNJMV-RGVLZGJSSA-N
MW401.32 g/mol
LogP4.48
Rot. Bonds5

About 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide

3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide (PubChem CID 110516135) has the molecular formula C17H18Cl2N2O3S and a molecular weight of 401.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide
PubChem CID110516135
Molecular FormulaC17H18Cl2N2O3S
Molecular Weight401.32 g/mol
Exact Mass400.04
IUPAC Name3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide
SMILESCC(C)(C)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H18Cl2N2O3S/c1-17(2,3)24-13-6-4-12(5-7-13)11-20-21-25(22,23)14-8-9-15(18)16(19)10-14/h4-11,21H,1-3H3/b20-11+
InChIKeyJXPJEAVNRLNJMV-RGVLZGJSSA-N
XLogP4.48
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.48
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-ethoxy-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516725
2,4-dimethyl-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide
CID 110517867
3,4-dichloro-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
CID 110516073
3,4-dichloro-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516191
3,4-dichloro-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516081
4-bromo-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]benzenesulfonamide
CID 5434258
4-methyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 129072059
4-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 5431289
N-[(4-chlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 2643147
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516704
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4132128
N-[(E)-(4-butoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517121

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide (CID 110516135) is 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide is CC(C)(C)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide?
The InChIKey is JXPJEAVNRLNJMV-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3S/c1-17(2,3)24-13-6-4-12(5-7-13)11-20-21-25(22,23)14-8-9-15(18)16(19)10-14/h4-11,21H,1-3H3/b20-11+.
What are the key properties of 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide?
3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide has a molecular weight of 401.32 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110516135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).