3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide

C17H20ClNO3S — CID 113101307

IUPAC3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(OCCNS(=O)(=O)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C17H20ClNO3S/c1-12-9-14(3)17(10-13(12)2)22-8-7-19-23(20,21)16-6-4-5-15(18)11-16/h4-6,9-11,19H,7-8H2,1-3H3
InChIKeyVGKCWVMZMFBIMZ-UHFFFAOYSA-N
MW353.87 g/mol
LogP3.62
Rot. Bonds6

About 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide

3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide (PubChem CID 113101307) has the molecular formula C17H20ClNO3S and a molecular weight of 353.87 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide
PubChem CID113101307
Molecular FormulaC17H20ClNO3S
Molecular Weight353.87 g/mol
Exact Mass353.09
IUPAC Name3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(OCCNS(=O)(=O)c2cccc(Cl)c2)cc1C
InChIInChI=1S/C17H20ClNO3S/c1-12-9-14(3)17(10-13(12)2)22-8-7-19-23(20,21)16-6-4-5-15(18)11-16/h4-6,9-11,19H,7-8H2,1-3H3
InChIKeyVGKCWVMZMFBIMZ-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chlorophenoxy)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 113099468
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
N-[2-(4-bromophenoxy)ethyl]-3-chlorobenzenesulfonamide
CID 113099755
4-chloro-N-[2-(3-chlorophenoxy)ethyl]-3-methylbenzenesulfonamide
CID 113099484
N-[2-(2,3-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100958
N-[2-(2-bromoethoxy)ethyl]-3-chlorobenzenesulfonamide
CID 114296046
N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100856
N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113102633
3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzenesulfonamide
CID 90492461
5-methyl-N-[2-(2,4,5-trimethylphenoxy)ethyl]thiophene-2-sulfonamide
CID 113101290
3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
3,4-dimethyl-N-(2-quinolin-8-yloxyethyl)benzenesulfonamide
CID 113102271

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide (CID 113101307) is 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide is Cc1cc(C)c(OCCNS(=O)(=O)c2cccc(Cl)c2)cc1C.
What is the InChIKey of 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide?
The InChIKey is VGKCWVMZMFBIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3S/c1-12-9-14(3)17(10-13(12)2)22-8-7-19-23(20,21)16-6-4-5-15(18)11-16/h4-6,9-11,19H,7-8H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide?
3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide has a molecular weight of 353.87 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,4,5-trimethylphenoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 113101307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).