(1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C13H21ClN4O2S — CID 56707031

IUPAC(1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@@H]2CC[C@H](C1)N2C
InChIInChI=1S/C13H21ClN4O2S/c1-9-12(13(14)17(3)15-9)21(19,20)18-7-6-10-4-5-11(8-18)16(10)2/h10-11H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyYNEBXKHGZCADJH-WDEREUQCSA-N
MW332.86 g/mol
LogP1.24
Rot. Bonds2

About (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane

(1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 56707031) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID56707031
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name(1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@@H]2CC[C@H](C1)N2C
InChIInChI=1S/C13H21ClN4O2S/c1-9-12(13(14)17(3)15-9)21(19,20)18-7-6-10-4-5-11(8-18)16(10)2/h10-11H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyYNEBXKHGZCADJH-WDEREUQCSA-N
XLogP1.24
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 56707031) is (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@@H]2CC[C@H](C1)N2C.
What is the InChIKey of (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is YNEBXKHGZCADJH-WDEREUQCSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-9-12(13(14)17(3)15-9)21(19,20)18-7-6-10-4-5-11(8-18)16(10)2/h10-11H,4-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
(1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 332.86 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 56707031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).