(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane

C14H20ClN3O2S — CID 56902731

IUPAC(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1
InChIInChI=1S/C14H20ClN3O2S/c1-8-13(14(15)17(2)16-8)21(19,20)18-6-11-9-3-4-10(5-9)12(11)7-18/h9-12H,3-7H2,1-2H3/t9-,10+,11-,12+
InChIKeyIINLAOMSLYJBEI-BKUVIOGVSA-N
MW329.85 g/mol
LogP2.05
Rot. Bonds2

About (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane

(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane (PubChem CID 56902731) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane
PubChem CID56902731
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1
InChIInChI=1S/C14H20ClN3O2S/c1-8-13(14(15)17(2)16-8)21(19,20)18-6-11-9-3-4-10(5-9)12(11)7-18/h9-12H,3-7H2,1-2H3/t9-,10+,11-,12+
InChIKeyIINLAOMSLYJBEI-BKUVIOGVSA-N
XLogP2.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane (CID 56902731) is (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane is Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1.
What is the InChIKey of (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane?
The InChIKey is IINLAOMSLYJBEI-BKUVIOGVSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-8-13(14(15)17(2)16-8)21(19,20)18-6-11-9-3-4-10(5-9)12(11)7-18/h9-12H,3-7H2,1-2H3/t9-,10+,11-,12+.
What are the key properties of (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane?
(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane has a molecular weight of 329.85 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 56902731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).