(4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C15H19ClN2O4S — CID 133138750

IUPAC(4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1ccc(Cl)cc1O)C2
InChIInChI=1S/C15H19ClN2O4S/c1-23(21,22)17-7-10-2-4-12(9-17)18(8-10)15(20)13-5-3-11(16)6-14(13)19/h3,5-6,10,12,19H,2,4,7-9H2,1H3/t10-,12+/m1/s1
InChIKeySDLRIZOEJBWKIV-PWSUYJOCSA-N
MW358.85 g/mol
LogP1.54
Rot. Bonds2

About (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 133138750) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID133138750
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name(4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1ccc(Cl)cc1O)C2
InChIInChI=1S/C15H19ClN2O4S/c1-23(21,22)17-7-10-2-4-12(9-17)18(8-10)15(20)13-5-3-11(16)6-14(13)19/h3,5-6,10,12,19H,2,4,7-9H2,1H3/t10-,12+/m1/s1
InChIKeySDLRIZOEJBWKIV-PWSUYJOCSA-N
XLogP1.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 133138750) is (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)c1ccc(Cl)cc1O)C2.
What is the InChIKey of (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is SDLRIZOEJBWKIV-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-23(21,22)17-7-10-2-4-12(9-17)18(8-10)15(20)13-5-3-11(16)6-14(13)19/h3,5-6,10,12,19H,2,4,7-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 358.85 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-hydroxyphenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 133138750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).