(1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

C26H32Cl2N2O7S — CID 118249590

IUPAC(1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
SMILES[2H]C1CC[C@@]2([2H])C(=O)N(CCOc3ccc(OC)c(OC)c3)C([2H])([2H])[C@]([2H])([C@@H](C)O)[C@]1([2H])N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H32Cl2N2O7S/c1-16(31)21-15-29(9-10-37-19-7-8-24(35-2)25(14-19)36-3)26(32)23-6-4-5-22(21)30(23)38(33,34)20-12-17(27)11-18(28)13-20/h7-8,11-14,16,21-23,31H,4-6,9-10,15H2,1-3H3/t16-,21-,22-,23+/m1/s1/i5D,15D2,21D,22D,23D/t5?,16-,21-,22-,23+
InChIKeyBHOWDWVJBOKPPI-TYRFUECMSA-N
MW593.56 g/mol
LogP3.84
Rot. Bonds9

About (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one

(1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249590) has the molecular formula C26H32Cl2N2O7S and a molecular weight of 593.56 g/mol. Its IUPAC name is (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249590
Molecular FormulaC26H32Cl2N2O7S
Molecular Weight593.56 g/mol
Exact Mass592.17
IUPAC Name(1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
SMILES[2H]C1CC[C@@]2([2H])C(=O)N(CCOc3ccc(OC)c(OC)c3)C([2H])([2H])[C@]([2H])([C@@H](C)O)[C@]1([2H])N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H32Cl2N2O7S/c1-16(31)21-15-29(9-10-37-19-7-8-24(35-2)25(14-19)36-3)26(32)23-6-4-5-22(21)30(23)38(33,34)20-12-17(27)11-18(28)13-20/h7-8,11-14,16,21-23,31H,4-6,9-10,15H2,1-3H3/t16-,21-,22-,23+/m1/s1/i5D,15D2,21D,22D,23D/t5?,16-,21-,22-,23+
InChIKeyBHOWDWVJBOKPPI-TYRFUECMSA-N
XLogP3.84
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-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)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249590) is (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one is [2H]C1CC[C@@]2([2H])C(=O)N(CCOc3ccc(OC)c(OC)c3)C([2H])([2H])[C@]([2H])([C@@H](C)O)[C@]1([2H])N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is BHOWDWVJBOKPPI-TYRFUECMSA-N. The full InChI is InChI=1S/C26H32Cl2N2O7S/c1-16(31)21-15-29(9-10-37-19-7-8-24(35-2)25(14-19)36-3)26(32)23-6-4-5-22(21)30(23)38(33,34)20-12-17(27)11-18(28)13-20/h7-8,11-14,16,21-23,31H,4-6,9-10,15H2,1-3H3/t16-,21-,22-,23+/m1/s1/i5D,15D2,21D,22D,23D/t5?,16-,21-,22-,23+.
What are the key properties of (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 593.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).