N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide

C18H21ClN2O4S — CID 110517154

IUPACN-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c(C)c2)cc(Cl)c1OC
InChIInChI=1S/C18H21ClN2O4S/c1-5-25-17-10-14(9-16(19)18(17)24-4)11-20-21-26(22,23)15-7-6-12(2)13(3)8-15/h6-11,21H,5H2,1-4H3/b20-11+
InChIKeyHUXZNQUKSXAVBR-RGVLZGJSSA-N
MW396.90 g/mol
LogP3.68
Rot. Bonds7

About N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide

N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide (PubChem CID 110517154) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
PubChem CID110517154
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC NameN-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c(C)c2)cc(Cl)c1OC
InChIInChI=1S/C18H21ClN2O4S/c1-5-25-17-10-14(9-16(19)18(17)24-4)11-20-21-26(22,23)15-7-6-12(2)13(3)8-15/h6-11,21H,5H2,1-4H3/b20-11+
InChIKeyHUXZNQUKSXAVBR-RGVLZGJSSA-N
XLogP3.68
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517091
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6910107
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517359
3,4-dichloro-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516081
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516392
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136873392
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516388
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517653
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516716
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516704

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide (CID 110517154) is N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide is CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)c(C)c2)cc(Cl)c1OC.
What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide?
The InChIKey is HUXZNQUKSXAVBR-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c1-5-25-17-10-14(9-16(19)18(17)24-4)11-20-21-26(22,23)15-7-6-12(2)13(3)8-15/h6-11,21H,5H2,1-4H3/b20-11+.
What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide?
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide has a molecular weight of 396.90 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 110517154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).