12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one

C16H20Cl2N2O4S — CID 123819307

IUPAC12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one
SMILESO=C1CC2CCCCC(C(O)CN1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H20Cl2N2O4S/c17-10-5-11(18)7-13(6-10)25(23,24)20-12-3-1-2-4-14(20)15(21)9-19-16(22)8-12/h5-7,12,14-15,21H,1-4,8-9H2,(H,19,22)
InChIKeyUXBBITVVNORBDR-UHFFFAOYSA-N
MW407.32 g/mol
LogP2.18
Rot. Bonds2

About 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one

12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one (PubChem CID 123819307) has the molecular formula C16H20Cl2N2O4S and a molecular weight of 407.32 g/mol. Its IUPAC name is 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one.

Molecular Properties

Compound Name12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one
PubChem CID123819307
Molecular FormulaC16H20Cl2N2O4S
Molecular Weight407.32 g/mol
Exact Mass406.05
IUPAC Name12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one
SMILESO=C1CC2CCCCC(C(O)CN1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H20Cl2N2O4S/c17-10-5-11(18)7-13(6-10)25(23,24)20-12-3-1-2-4-14(20)15(21)9-19-16(22)8-12/h5-7,12,14-15,21H,1-4,8-9H2,(H,19,22)
InChIKeyUXBBITVVNORBDR-UHFFFAOYSA-N
XLogP2.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one with MolForge

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Related Compounds

N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide
CID 90900010
(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
CID 102340480
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249538
(5R,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118258860
(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118258916
10-(3,5-Dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
CID 124012938
(5S)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
CID 124168122
(5R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
CID 124168132

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one?
The IUPAC name of 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one (CID 123819307) is 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one.
What is the SMILES notation for 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one?
The canonical SMILES for 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one is O=C1CC2CCCCC(C(O)CN1)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one?
The InChIKey is UXBBITVVNORBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O4S/c17-10-5-11(18)7-13(6-10)25(23,24)20-12-3-1-2-4-14(20)15(21)9-19-16(22)8-12/h5-7,12,14-15,21H,1-4,8-9H2,(H,19,22).
What are the key properties of 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one?
12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one has a molecular weight of 407.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one is sourced from PubChem (CID 123819307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).