6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C23H25N3O5S — CID 92870749

IUPAC6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCCc5ccccc54)C3)cc2N1
InChIInChI=1S/C23H25N3O5S/c27-22-15-31-21-10-9-18(13-19(21)24-22)32(29,30)25-11-3-7-17(14-25)23(28)26-12-4-6-16-5-1-2-8-20(16)26/h1-2,5,8-10,13,17H,3-4,6-7,11-12,14-15H2,(H,24,27)/t17-/m0/s1
InChIKeyPEGOHQSUWUKNTB-KRWDZBQOSA-N
MW455.54 g/mol
LogP2.40
Rot. Bonds3

About 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 92870749) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID92870749
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCCc5ccccc54)C3)cc2N1
InChIInChI=1S/C23H25N3O5S/c27-22-15-31-21-10-9-18(13-19(21)24-22)32(29,30)25-11-3-7-17(14-25)23(28)26-12-4-6-16-5-1-2-8-20(16)26/h1-2,5,8-10,13,17H,3-4,6-7,11-12,14-15H2,(H,24,27)/t17-/m0/s1
InChIKeyPEGOHQSUWUKNTB-KRWDZBQOSA-N
XLogP2.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92870844
(3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 93043344
[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 30329086
7-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288662
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
ethyl 1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 22548275
ethyl (3R)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxylate
CID 26873741
[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 39894254
N-(furan-2-ylmethyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329256
N-methyl-N-(3-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329309
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
N-(3-fluoro-4-methylphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 46329298

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 92870749) is 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCCc5ccccc54)C3)cc2N1.
What is the InChIKey of 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PEGOHQSUWUKNTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O5S/c27-22-15-31-21-10-9-18(13-19(21)24-22)32(29,30)25-11-3-7-17(14-25)23(28)26-12-4-6-16-5-1-2-8-20(16)26/h1-2,5,8-10,13,17H,3-4,6-7,11-12,14-15H2,(H,24,27)/t17-/m0/s1.
What are the key properties of 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 455.54 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 92870749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).