3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride

C13H15ClN2O4S — CID 82911303

IUPAC3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCc1noc(C(C)C)n1
InChIInChI=1S/C13H15ClN2O4S/c1-8(2)13-15-12(16-20-13)7-19-11-5-4-10(6-9(11)3)21(14,17)18/h4-6,8H,7H2,1-3H3
InChIKeyCDBZYKJVQUWCAC-UHFFFAOYSA-N
MW330.79 g/mol
LogP3.01
Rot. Bonds5

About 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride

3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride (PubChem CID 82911303) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
PubChem CID82911303
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)ccc1OCc1noc(C(C)C)n1
InChIInChI=1S/C13H15ClN2O4S/c1-8(2)13-15-12(16-20-13)7-19-11-5-4-10(6-9(11)3)21(14,17)18/h4-6,8H,7H2,1-3H3
InChIKeyCDBZYKJVQUWCAC-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonamide
CID 82910957
5-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
CID 61497406
5-fluoro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonamide
CID 82916948
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-fluorobenzenesulfonyl chloride
CID 82917859
1-[5-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]propan-2-amine
CID 63325984
3-chloro-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82911293
4-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-3-methylbenzenesulfonyl chloride
CID 82915914
(1S)-1-[4-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanol
CID 63650770
3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 63362112
3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalen-2-ol
CID 61497370
[4-methoxy-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 61496889
2-[6-methyl-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]-2-pyridinyl]ethanamine
CID 79169402

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride (CID 82911303) is 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)ccc1OCc1noc(C(C)C)n1.
What is the InChIKey of 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride?
The InChIKey is CDBZYKJVQUWCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-8(2)13-15-12(16-20-13)7-19-11-5-4-10(6-9(11)3)21(14,17)18/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride?
3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride has a molecular weight of 330.79 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82911303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).