1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one

C16H13NO5S — CID 110424789

IUPAC1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C16H13NO5S/c18-14-7-8-17(13-4-2-1-3-12(13)14)23(19,20)11-5-6-15-16(9-11)22-10-21-15/h1-6,9H,7-8,10H2
InChIKeyWIZFSIAZGGIGLC-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.20
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one

1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one (PubChem CID 110424789) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one
PubChem CID110424789
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C16H13NO5S/c18-14-7-8-17(13-4-2-1-3-12(13)14)23(19,20)11-5-6-15-16(9-11)22-10-21-15/h1-6,9H,7-8,10H2
InChIKeyWIZFSIAZGGIGLC-UHFFFAOYSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-2,3-dihydroquinolin-4-one
CID 110406441
1-(1,3-benzodioxol-5-ylsulfonyl)-8-methyl-2,3-dihydroquinolin-4-one
CID 110635542
1-(1,3-benzodioxol-5-ylsulfonyl)-4-propan-2-yl-2,3-dihydroquinoxaline
CID 110669805
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-8-methoxy-2,3-dihydroquinolin-4-one
CID 110635399
1-(1,3-benzodioxol-5-ylsulfonyl)-4-methyl-3,4-dihydro-2H-quinoline
CID 110737850
1-(3-chloro-4-methoxyphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 110604097
4-(1,3-benzodioxol-5-ylsulfonyl)-1,3-dihydroquinoxalin-2-one
CID 110667520
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-2,3-dihydroquinolin-4-one
CID 110424808
1-(1,3-benzodioxol-5-ylsulfonyl)-6-methyl-3,4-dihydro-2H-quinoline
CID 110714208
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2,3-dihydroindole
CID 46807431

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one (CID 110424789) is 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one is O=C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one?
The InChIKey is WIZFSIAZGGIGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c18-14-7-8-17(13-4-2-1-3-12(13)14)23(19,20)11-5-6-15-16(9-11)22-10-21-15/h1-6,9H,7-8,10H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one?
1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one has a molecular weight of 331.35 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylsulfonyl)-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 110424789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).