(1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

C18H29ClN4O3S — CID 168996160

IUPAC(1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCOCn1ncc(Cl)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(N1CCC(C)CC1)C2
InChIInChI=1S/C18H29ClN4O3S/c1-13-5-7-21(8-6-13)16-9-14-3-4-15(10-16)23(14)27(24,25)18-17(19)11-20-22(18)12-26-2/h11,13-16H,3-10,12H2,1-2H3/t14-,15+,16?
InChIKeyXWDKUIOWDCRFSV-XYPWUTKMSA-N
MW416.98 g/mol
LogP2.56
Rot. Bonds5

About (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

(1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 168996160) has the molecular formula C18H29ClN4O3S and a molecular weight of 416.98 g/mol. Its IUPAC name is (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID168996160
Molecular FormulaC18H29ClN4O3S
Molecular Weight416.98 g/mol
Exact Mass416.16
IUPAC Name(1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCOCn1ncc(Cl)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(N1CCC(C)CC1)C2
InChIInChI=1S/C18H29ClN4O3S/c1-13-5-7-21(8-6-13)16-9-14-3-4-15(10-16)23(14)27(24,25)18-17(19)11-20-22(18)12-26-2/h11,13-16H,3-10,12H2,1-2H3/t14-,15+,16?
InChIKeyXWDKUIOWDCRFSV-XYPWUTKMSA-N
XLogP2.56
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (CID 168996160) is (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is COCn1ncc(Cl)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(N1CCC(C)CC1)C2.
What is the InChIKey of (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is XWDKUIOWDCRFSV-XYPWUTKMSA-N. The full InChI is InChI=1S/C18H29ClN4O3S/c1-13-5-7-21(8-6-13)16-9-14-3-4-15(10-16)23(14)27(24,25)18-17(19)11-20-22(18)12-26-2/h11,13-16H,3-10,12H2,1-2H3/t14-,15+,16?.
What are the key properties of (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 416.98 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 168996160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).