(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C22H22N2O5S — CID 3955976

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C22H22N2O5S/c1-15-20(16(2)29-23-15)14-28-22(25)18-8-5-10-19(13-18)30(26,27)24-12-6-9-17-7-3-4-11-21(17)24/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3
InChIKeyWZXHIHYKEVRVRE-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.79
Rot. Bonds5

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 3955976) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID3955976
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESCc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C22H22N2O5S/c1-15-20(16(2)29-23-15)14-28-22(25)18-8-5-10-19(13-18)30(26,27)24-12-6-9-17-7-3-4-11-21(17)24/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3
InChIKeyWZXHIHYKEVRVRE-UHFFFAOYSA-N
XLogP3.79
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2122325
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55422843
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42901011
ethyl 4-[2-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2426968
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55314509
3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 71853034
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3923910
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 40711757
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 48731232
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 3955976) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is Cc1noc(C)c1COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is WZXHIHYKEVRVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-15-20(16(2)29-23-15)14-28-22(25)18-8-5-10-19(13-18)30(26,27)24-12-6-9-17-7-3-4-11-21(17)24/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 426.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 3955976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).