(1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane

C14H16F2N2O2S — CID 146532221

IUPAC(1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane
SMILESO=S(=O)(c1ccc(F)cc1F)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C14H16F2N2O2S/c15-8-1-4-14(11(16)5-8)21(19,20)18-12-2-3-13(18)10-7-17-6-9(10)12/h1,4-5,9-10,12-13,17H,2-3,6-7H2/t9-,10+,12-,13+
InChIKeyAKLLLRCUMWVMDY-NIFPGPBJSA-N
MW314.36 g/mol
LogP1.34
Rot. Bonds2

About (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane

(1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane (PubChem CID 146532221) has the molecular formula C14H16F2N2O2S and a molecular weight of 314.36 g/mol. Its IUPAC name is (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane
PubChem CID146532221
Molecular FormulaC14H16F2N2O2S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane
SMILESO=S(=O)(c1ccc(F)cc1F)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12
InChIInChI=1S/C14H16F2N2O2S/c15-8-1-4-14(11(16)5-8)21(19,20)18-12-2-3-13(18)10-7-17-6-9(10)12/h1,4-5,9-10,12-13,17H,2-3,6-7H2/t9-,10+,12-,13+
InChIKeyAKLLLRCUMWVMDY-NIFPGPBJSA-N
XLogP1.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane (CID 146532221) is (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane is O=S(=O)(c1ccc(F)cc1F)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12.
What is the InChIKey of (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane?
The InChIKey is AKLLLRCUMWVMDY-NIFPGPBJSA-N. The full InChI is InChI=1S/C14H16F2N2O2S/c15-8-1-4-14(11(16)5-8)21(19,20)18-12-2-3-13(18)10-7-17-6-9(10)12/h1,4-5,9-10,12-13,17H,2-3,6-7H2/t9-,10+,12-,13+.
What are the key properties of (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane?
(1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane has a molecular weight of 314.36 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-10-(2,4-difluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 146532221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).