1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone

C23H27Cl2N3O6S — CID 160775931

IUPAC1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone
SMILESC[C@H]1CC[C@H](CO)N(S(=O)(=O)N2C[C@H](CO)Oc3ccc(CC(=O)c4c(Cl)cccc4Cl)nc32)C1
InChIInChI=1S/C23H27Cl2N3O6S/c1-14-5-7-16(12-29)27(10-14)35(32,33)28-11-17(13-30)34-21-8-6-15(26-23(21)28)9-20(31)22-18(24)3-2-4-19(22)25/h2-4,6,8,14,16-17,29-30H,5,7,9-13H2,1H3/t14-,16+,17+/m0/s1
InChIKeyRZYCZKPGMOKNMS-USXIJHARSA-N
MW544.46 g/mol
LogP2.71
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone

1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone (PubChem CID 160775931) has the molecular formula C23H27Cl2N3O6S and a molecular weight of 544.46 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone
PubChem CID160775931
Molecular FormulaC23H27Cl2N3O6S
Molecular Weight544.46 g/mol
Exact Mass543.10
IUPAC Name1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone
SMILESC[C@H]1CC[C@H](CO)N(S(=O)(=O)N2C[C@H](CO)Oc3ccc(CC(=O)c4c(Cl)cccc4Cl)nc32)C1
InChIInChI=1S/C23H27Cl2N3O6S/c1-14-5-7-16(12-29)27(10-14)35(32,33)28-11-17(13-30)34-21-8-6-15(26-23(21)28)9-20(31)22-18(24)3-2-4-19(22)25/h2-4,6,8,14,16-17,29-30H,5,7,9-13H2,1H3/t14-,16+,17+/m0/s1
InChIKeyRZYCZKPGMOKNMS-USXIJHARSA-N
XLogP2.71
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone with MolForge

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Related Compounds

2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 118070854
N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide
CID 118070736
1-(2,6-dichlorophenyl)-2-[(3R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(hydroxymethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]ethanone
CID 157266037
N-[(2R)-4-(3-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2-methylpropanamide
CID 118070851
1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 157188951
2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 118070862
2,6-dichloro-N-[(2S)-4-(3-chlorophenyl)sulfonyl-2-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 144913071
N-[2-[[acetyl(methyl)amino]methyl]-4-(3-chlorophenyl)sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide
CID 123638259
2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842
2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 69282396
(4-cyclohexylsulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanol
CID 122645074
(2,6-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207971

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone (CID 160775931) is 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone is C[C@H]1CC[C@H](CO)N(S(=O)(=O)N2C[C@H](CO)Oc3ccc(CC(=O)c4c(Cl)cccc4Cl)nc32)C1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone?
The InChIKey is RZYCZKPGMOKNMS-USXIJHARSA-N. The full InChI is InChI=1S/C23H27Cl2N3O6S/c1-14-5-7-16(12-29)27(10-14)35(32,33)28-11-17(13-30)34-21-8-6-15(26-23(21)28)9-20(31)22-18(24)3-2-4-19(22)25/h2-4,6,8,14,16-17,29-30H,5,7,9-13H2,1H3/t14-,16+,17+/m0/s1.
What are the key properties of 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone?
1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone has a molecular weight of 544.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[(2R)-2-(hydroxymethyl)-4-[(2R,5S)-2-(hydroxymethyl)-5-methylpiperidin-1-yl]sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]ethanone is sourced from PubChem (CID 160775931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).