3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C18H17N3O4S — CID 3241325

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)N1CCCc2ccccc21
InChIInChI=1S/C18H17N3O4S/c22-17(21-11-4-6-13-5-1-2-8-15(13)21)10-12-26(23,24)16-9-3-7-14-18(16)20-25-19-14/h1-3,5,7-9H,4,6,10-12H2
InChIKeyHNQOFOMKBWSKLP-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.37
Rot. Bonds4

About 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 3241325) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID3241325
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)N1CCCc2ccccc21
InChIInChI=1S/C18H17N3O4S/c22-17(21-11-4-6-13-5-1-2-8-15(13)21)10-12-26(23,24)16-9-3-7-14-18(16)20-25-19-14/h1-3,5,7-9H,4,6,10-12H2
InChIKeyHNQOFOMKBWSKLP-UHFFFAOYSA-N
XLogP2.37
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 3241325) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCCc2ccccc21.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is HNQOFOMKBWSKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-17(21-11-4-6-13-5-1-2-8-15(13)21)10-12-26(23,24)16-9-3-7-14-18(16)20-25-19-14/h1-3,5,7-9H,4,6,10-12H2.
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 371.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 3241325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).