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

C15H18ClNO5S3 — CID 154859485

IUPAC2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide
SMILESCc1ccc(OCCNS(=O)(=O)c2cc(S(C)(=O)=O)sc2Cl)c(C)c1
InChIInChI=1S/C15H18ClNO5S3/c1-10-4-5-12(11(2)8-10)22-7-6-17-25(20,21)13-9-14(23-15(13)16)24(3,18)19/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyOOEOENKNCRMUQI-UHFFFAOYSA-N
MW423.97 g/mol
LogP2.78
Rot. Bonds7

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

2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide (PubChem CID 154859485) has the molecular formula C15H18ClNO5S3 and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide
PubChem CID154859485
Molecular FormulaC15H18ClNO5S3
Molecular Weight423.97 g/mol
Exact Mass423.00
IUPAC Name2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide
SMILESCc1ccc(OCCNS(=O)(=O)c2cc(S(C)(=O)=O)sc2Cl)c(C)c1
InChIInChI=1S/C15H18ClNO5S3/c1-10-4-5-12(11(2)8-10)22-7-6-17-25(20,21)13-9-14(23-15(13)16)24(3,18)19/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyOOEOENKNCRMUQI-UHFFFAOYSA-N
XLogP2.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide
CID 113100923
N-[3-(2,4-dimethylphenoxy)propyl]methanesulfonamide
CID 20661102
N-[2-(2,3-dimethylphenoxy)ethyl]-2,4-dimethylbenzenesulfonamide
CID 113100959
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113102991
4-methoxy-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,5-dimethylbenzenesulfonamide
CID 113101876
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
N-[2-(2,3-dimethylphenoxy)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 113100965
methyl 5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-2-methylbenzoate
CID 100558556
N-[2-(2,5-dimethylphenoxy)ethyl]-5-ethylthiophene-2-sulfonamide
CID 113100868
2,5-dimethyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101162
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100558651
N-[2-(2,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 113100921

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide?
The IUPAC name of 2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide (CID 154859485) is 2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide.
What is the SMILES notation for 2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide?
The canonical SMILES for 2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide is Cc1ccc(OCCNS(=O)(=O)c2cc(S(C)(=O)=O)sc2Cl)c(C)c1.
What is the InChIKey of 2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide?
The InChIKey is OOEOENKNCRMUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO5S3/c1-10-4-5-12(11(2)8-10)22-7-6-17-25(20,21)13-9-14(23-15(13)16)24(3,18)19/h4-5,8-9,17H,6-7H2,1-3H3.
What are the key properties of 2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide?
2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide has a molecular weight of 423.97 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide is sourced from PubChem (CID 154859485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).