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

C15H17ClF2N2O3S — CID 133132228

IUPAC(2-chloro-4,5-difluorophenyl)-[(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)c1cc(F)c(F)cc1Cl)C2
InChIInChI=1S/C15H17ClF2N2O3S/c1-24(22,23)19-6-9-2-3-10(8-19)20(7-9)15(21)11-4-13(17)14(18)5-12(11)16/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+/m1/s1
InChIKeyOKKZCIRIAZZWQR-ZJUUUORDSA-N
MW378.83 g/mol
LogP2.11
Rot. Bonds2

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

(2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 133132228) has the molecular formula C15H17ClF2N2O3S and a molecular weight of 378.83 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID133132228
Molecular FormulaC15H17ClF2N2O3S
Molecular Weight378.83 g/mol
Exact Mass378.06
IUPAC Name(2-chloro-4,5-difluorophenyl)-[(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)c1cc(F)c(F)cc1Cl)C2
InChIInChI=1S/C15H17ClF2N2O3S/c1-24(22,23)19-6-9-2-3-10(8-19)20(7-9)15(21)11-4-13(17)14(18)5-12(11)16/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+/m1/s1
InChIKeyOKKZCIRIAZZWQR-ZJUUUORDSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 133132228) is (2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-[(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)c1cc(F)c(F)cc1Cl)C2.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is OKKZCIRIAZZWQR-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H17ClF2N2O3S/c1-24(22,23)19-6-9-2-3-10(8-19)20(7-9)15(21)11-4-13(17)14(18)5-12(11)16/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 378.83 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 133132228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).