(2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid

C19H24Cl2N2O5S — CID 156631263

IUPAC(2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
SMILESCC[C@H]1CN([C@@H](C)C(=O)O)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1
InChIKeyNNQRIRRUEIVSQY-NQERCMRGSA-N
MW463.38 g/mol
LogP3.25
Rot. Bonds5

About (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid

(2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid (PubChem CID 156631263) has the molecular formula C19H24Cl2N2O5S and a molecular weight of 463.38 g/mol. Its IUPAC name is (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
PubChem CID156631263
Molecular FormulaC19H24Cl2N2O5S
Molecular Weight463.38 g/mol
Exact Mass462.08
IUPAC Name(2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid
SMILESCC[C@H]1CN([C@@H](C)C(=O)O)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1
InChIKeyNNQRIRRUEIVSQY-NQERCMRGSA-N
XLogP3.25
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid (CID 156631263) is (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid is CC[C@H]1CN([C@@H](C)C(=O)O)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid?
The InChIKey is NNQRIRRUEIVSQY-NQERCMRGSA-N. The full InChI is InChI=1S/C19H24Cl2N2O5S/c1-3-12-10-22(11(2)19(25)26)18(24)17-6-4-5-16(12)23(17)29(27,28)15-8-13(20)7-14(21)9-15/h7-9,11-12,16-17H,3-6,10H2,1-2H3,(H,25,26)/t11-,12-,16+,17-/m0/s1.
What are the key properties of (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid?
(2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid has a molecular weight of 463.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethyl-2-oxo-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid is sourced from PubChem (CID 156631263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).