(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C20H28Cl2N2O5S — CID 91826253

IUPAC(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@H](C(C)(C)O)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H28Cl2N2O5S/c1-20(2,26)16-12-23(7-8-29-3)19(25)18-6-4-5-17(16)24(18)30(27,28)15-10-13(21)9-14(22)11-15/h9-11,16-18,26H,4-8,12H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyBJMBHRVCLVKTTR-KSZLIROESA-N
MW479.43 g/mol
LogP2.78
Rot. Bonds6

About (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 91826253) has the molecular formula C20H28Cl2N2O5S and a molecular weight of 479.43 g/mol. Its IUPAC name is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID91826253
Molecular FormulaC20H28Cl2N2O5S
Molecular Weight479.43 g/mol
Exact Mass478.11
IUPAC Name(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@H](C(C)(C)O)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H28Cl2N2O5S/c1-20(2,26)16-12-23(7-8-29-3)19(25)18-6-4-5-17(16)24(18)30(27,28)15-10-13(21)9-14(22)11-15/h9-11,16-18,26H,4-8,12H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyBJMBHRVCLVKTTR-KSZLIROESA-N
XLogP2.78
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 91826253) is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COCCN1C[C@H](C(C)(C)O)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is BJMBHRVCLVKTTR-KSZLIROESA-N. The full InChI is InChI=1S/C20H28Cl2N2O5S/c1-20(2,26)16-12-23(7-8-29-3)19(25)18-6-4-5-17(16)24(18)30(27,28)15-10-13(21)9-14(22)11-15/h9-11,16-18,26H,4-8,12H2,1-3H3/t16-,17+,18-/m0/s1.
What are the key properties of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 479.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxypropan-2-yl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 91826253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).