4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride

C13H15ClN2O4S — CID 43866414

IUPAC4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1-c1nc(C(C)C)no1
InChIInChI=1S/C13H15ClN2O4S/c1-4-19-11-6-5-9(21(14,17)18)7-10(11)13-15-12(8(2)3)16-20-13/h5-8H,4H2,1-3H3
InChIKeyJDMADPXVXGGVAR-UHFFFAOYSA-N
MW330.79 g/mol
LogP3.19
Rot. Bonds5

About 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride

4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride (PubChem CID 43866414) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride
PubChem CID43866414
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride
SMILESCCOc1ccc(S(=O)(=O)Cl)cc1-c1nc(C(C)C)no1
InChIInChI=1S/C13H15ClN2O4S/c1-4-19-11-6-5-9(21(14,17)18)7-10(11)13-15-12(8(2)3)16-20-13/h5-8H,4H2,1-3H3
InChIKeyJDMADPXVXGGVAR-UHFFFAOYSA-N
XLogP3.19
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50747649
N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50747618
4-ethoxy-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonyl chloride
CID 43866400
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4-ethoxybenzenesulfonyl chloride
CID 43866403
3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-ethoxybenzenesulfonyl chloride
CID 43866399
N-(3,4-dimethylphenyl)-4-methoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50747543
5-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-ethyl-1,2,4-oxadiazole
CID 50747609
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82911303
4-ethoxy-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 50747527
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride?
The IUPAC name of 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride (CID 43866414) is 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride.
What is the SMILES notation for 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride?
The canonical SMILES for 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride is CCOc1ccc(S(=O)(=O)Cl)cc1-c1nc(C(C)C)no1.
What is the InChIKey of 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride?
The InChIKey is JDMADPXVXGGVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-4-19-11-6-5-9(21(14,17)18)7-10(11)13-15-12(8(2)3)16-20-13/h5-8H,4H2,1-3H3.
What are the key properties of 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride?
4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride has a molecular weight of 330.79 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride is sourced from PubChem (CID 43866414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).