[(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone

C17H17ClFN5O3S — CID 135150559

IUPAC[(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2N1S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H17ClFN5O3S/c18-12-5-9(19)1-4-16(12)28(26,27)24-14-2-3-15(24)11-8-23(7-10(11)14)17(25)13-6-20-22-21-13/h1,4-6,10-11,14-15H,2-3,7-8H2,(H,20,21,22)/t10-,11+,14+,15-
InChIKeyJIRFEQGHQUOBLM-AGCIHXOGSA-N
MW425.87 g/mol
LogP1.52
Rot. Bonds3

About [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone

[(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone (PubChem CID 135150559) has the molecular formula C17H17ClFN5O3S and a molecular weight of 425.87 g/mol. Its IUPAC name is [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
PubChem CID135150559
Molecular FormulaC17H17ClFN5O3S
Molecular Weight425.87 g/mol
Exact Mass425.07
IUPAC Name[(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2N1S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C17H17ClFN5O3S/c18-12-5-9(19)1-4-16(12)28(26,27)24-14-2-3-15(24)11-8-23(7-10(11)14)17(25)13-6-20-22-21-13/h1,4-6,10-11,14-15H,2-3,7-8H2,(H,20,21,22)/t10-,11+,14+,15-
InChIKeyJIRFEQGHQUOBLM-AGCIHXOGSA-N
XLogP1.52
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone (CID 135150559) is [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2N1S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is JIRFEQGHQUOBLM-AGCIHXOGSA-N. The full InChI is InChI=1S/C17H17ClFN5O3S/c18-12-5-9(19)1-4-16(12)28(26,27)24-14-2-3-15(24)11-8-23(7-10(11)14)17(25)13-6-20-22-21-13/h1,4-6,10-11,14-15H,2-3,7-8H2,(H,20,21,22)/t10-,11+,14+,15-.
What are the key properties of [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone?
[(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 425.87 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R)-10-(2-chloro-4-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 135150559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).