N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide

C21H27ClN2O5S — CID 110517653

IUPACN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
SMILESCCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(OC(C)C)cc2)cc1OCC
InChIInChI=1S/C21H27ClN2O5S/c1-5-11-28-21-19(22)12-16(13-20(21)27-6-2)14-23-24-30(25,26)18-9-7-17(8-10-18)29-15(3)4/h7-10,12-15,24H,5-6,11H2,1-4H3/b23-14+
InChIKeyJAFJRZCOSMYUHD-OEAKJJBVSA-N
MW454.98 g/mol
LogP4.63
Rot. Bonds11

About N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide

N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 110517653) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID110517653
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
SMILESCCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(OC(C)C)cc2)cc1OCC
InChIInChI=1S/C21H27ClN2O5S/c1-5-11-28-21-19(22)12-16(13-20(21)27-6-2)14-23-24-30(25,26)18-9-7-17(8-10-18)29-15(3)4/h7-10,12-15,24H,5-6,11H2,1-4H3/b23-14+
InChIKeyJAFJRZCOSMYUHD-OEAKJJBVSA-N
XLogP4.63
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516392
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517640
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517629
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517624
4-ethoxy-N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 110516670
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516704
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517154
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136873392
4-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 5431289
4-chloro-N-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]benzenesulfonamide
CID 110516269
(NZ)-N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene]benzenesulfonamide
CID 110518758
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517739

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide (CID 110517653) is N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide is CCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(OC(C)C)cc2)cc1OCC.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is JAFJRZCOSMYUHD-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-5-11-28-21-19(22)12-16(13-20(21)27-6-2)14-23-24-30(25,26)18-9-7-17(8-10-18)29-15(3)4/h7-10,12-15,24H,5-6,11H2,1-4H3/b23-14+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 454.98 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 110517653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).