3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol

C13H15ClN2O4S — CID 111469816

IUPAC3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol
SMILESCC(CO)CS(=O)(=O)Cc1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN2O4S/c1-9(6-17)7-21(18,19)8-12-15-13(20-16-12)10-2-4-11(14)5-3-10/h2-5,9,17H,6-8H2,1H3
InChIKeyQEGQXRIOEONNTF-UHFFFAOYSA-N
MW330.79 g/mol
LogP1.93
Rot. Bonds6

About 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol

3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol (PubChem CID 111469816) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol
PubChem CID111469816
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol
SMILESCC(CO)CS(=O)(=O)Cc1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN2O4S/c1-9(6-17)7-21(18,19)8-12-15-13(20-16-12)10-2-4-11(14)5-3-10/h2-5,9,17H,6-8H2,1H3
InChIKeyQEGQXRIOEONNTF-UHFFFAOYSA-N
XLogP1.93
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]pentan-1-ol
CID 111104870
5-(4-chlorophenyl)-3-(furan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole
CID 2819964
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
5-(4-chlorophenyl)-3-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole
CID 55746494
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43352454
2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol
CID 111469888
2-methyl-3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfonyl]propan-1-ol
CID 111911908
3-[(4-chlorophenyl)sulfonylmethyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2743806
2-amino-2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633256
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55704982
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]acetic acid
CID 43442524
N-[(2R)-butan-2-yl]-1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrole-2-carboxamide
CID 95094169

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol (CID 111469816) is 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol is CC(CO)CS(=O)(=O)Cc1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol?
The InChIKey is QEGQXRIOEONNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-9(6-17)7-21(18,19)8-12-15-13(20-16-12)10-2-4-11(14)5-3-10/h2-5,9,17H,6-8H2,1H3.
What are the key properties of 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol?
3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol has a molecular weight of 330.79 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-2-methylpropan-1-ol is sourced from PubChem (CID 111469816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).