propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate

C21H22N2O6S — CID 53052002

IUPACpropyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCCCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21
InChIInChI=1S/C21H22N2O6S/c1-2-12-28-20(24)14-22-18-10-9-16(13-19(18)29-21(22)25)30(26,27)23-11-5-7-15-6-3-4-8-17(15)23/h3-4,6,8-10,13H,2,5,7,11-12,14H2,1H3
InChIKeyKHKQFSDIIVEANP-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.69
Rot. Bonds6

About propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate

propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate (PubChem CID 53052002) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
PubChem CID53052002
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Namepropyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCCCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21
InChIInChI=1S/C21H22N2O6S/c1-2-12-28-20(24)14-22-18-10-9-16(13-19(18)29-21(22)25)30(26,27)23-11-5-7-15-6-3-4-8-17(15)23/h3-4,6,8-10,13H,2,5,7,11-12,14H2,1H3
InChIKeyKHKQFSDIIVEANP-UHFFFAOYSA-N
XLogP2.69
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate with MolForge

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Related Compounds

6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-benzoxazol-2-one
CID 19260005
propyl 2-[6-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051998
6-(2,3-dihydroindol-1-ylsulfonyl)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 20879637
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
6-(azepan-1-ylsulfonyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 23603554
propyl 2-[6-[(4-ethoxyphenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051993
methyl 2-[6-(4-methylpiperazin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051867
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43978660
ethyl 2-[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941586
methyl 2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051836
ethyl N-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamate
CID 58794318

Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?
The IUPAC name of propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate (CID 53052002) is propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate.
What is the SMILES notation for propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?
The canonical SMILES for propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate is CCCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21.
What is the InChIKey of propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?
The InChIKey is KHKQFSDIIVEANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-2-12-28-20(24)14-22-18-10-9-16(13-19(18)29-21(22)25)30(26,27)23-11-5-7-15-6-3-4-8-17(15)23/h3-4,6,8-10,13H,2,5,7,11-12,14H2,1H3.
What are the key properties of propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?
propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate has a molecular weight of 430.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetate is sourced from PubChem (CID 53052002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).