N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide

C18H22ClNO5S — CID 113103108

IUPACN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCOc2cc(C)c(Cl)c(C)c2)c1
InChIInChI=1S/C18H22ClNO5S/c1-12-9-15(10-13(2)18(12)19)25-8-7-20-26(21,22)17-11-14(23-3)5-6-16(17)24-4/h5-6,9-11,20H,7-8H2,1-4H3
InChIKeyTUCXQTKPMUUVKV-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.33
Rot. Bonds8

About N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide

N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 113103108) has the molecular formula C18H22ClNO5S and a molecular weight of 399.90 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID113103108
Molecular FormulaC18H22ClNO5S
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCCOc2cc(C)c(Cl)c(C)c2)c1
InChIInChI=1S/C18H22ClNO5S/c1-12-9-15(10-13(2)18(12)19)25-8-7-20-26(21,22)17-11-14(23-3)5-6-16(17)24-4/h5-6,9-11,20H,7-8H2,1-4H3
InChIKeyTUCXQTKPMUUVKV-UHFFFAOYSA-N
XLogP3.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 113103104
2,5-dimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 26943488
N-[2-(3,5-dimethoxyphenoxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113102100
N-[2-(3,5-dimethylphenoxy)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 113101002
2,5-dimethoxy-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 35395703
N-[2-(3,5-dimethoxyphenoxy)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 113102102
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 30366359
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 30365956
2-methoxy-5-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]benzenesulfonamide
CID 113100388
5-chloro-2-methoxy-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzenesulfonamide
CID 113101631
2,5-dimethoxy-N-(3-propoxypropyl)benzenesulfonamide
CID 4987407
2-methoxy-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 8800419

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide (CID 113103108) is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCCOc2cc(C)c(Cl)c(C)c2)c1.
What is the InChIKey of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is TUCXQTKPMUUVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5S/c1-12-9-15(10-13(2)18(12)19)25-8-7-20-26(21,22)17-11-14(23-3)5-6-16(17)24-4/h5-6,9-11,20H,7-8H2,1-4H3.
What are the key properties of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide?
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 399.90 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 113103108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).