3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole

C20H21N3O7S — CID 2742737

IUPAC3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)C(C)(C)C)no2)cc1
InChIInChI=1S/C20H21N3O7S/c1-20(2,3)31(26,27)12-18-21-19(30-22-18)16-11-13(23(24)25)5-10-17(16)29-15-8-6-14(28-4)7-9-15/h5-11H,12H2,1-4H3
InChIKeyBLQMYRPDDKETEL-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.16
Rot. Bonds7

About 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole

3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole (PubChem CID 2742737) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole
PubChem CID2742737
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)C(C)(C)C)no2)cc1
InChIInChI=1S/C20H21N3O7S/c1-20(2,3)31(26,27)12-18-21-19(30-22-18)16-11-13(23(24)25)5-10-17(16)29-15-8-6-14(28-4)7-9-15/h5-11H,12H2,1-4H3
InChIKeyBLQMYRPDDKETEL-UHFFFAOYSA-N
XLogP4.16
TPSA134.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
CID 113452634
2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 61412440
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
CID 134347255
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62344160
3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119250353
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
4-methoxy-3-(3-propyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50747503

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole (CID 2742737) is 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole is COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(CS(=O)(=O)C(C)(C)C)no2)cc1.
What is the InChIKey of 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole?
The InChIKey is BLQMYRPDDKETEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-20(2,3)31(26,27)12-18-21-19(30-22-18)16-11-13(23(24)25)5-10-17(16)29-15-8-6-14(28-4)7-9-15/h5-11H,12H2,1-4H3.
What are the key properties of 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole?
3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole has a molecular weight of 447.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2742737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).