(1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

C18H30N4O2S — CID 168996229

IUPAC(1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCCn1nccc1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(N1CCC(C)CC1)C2
InChIInChI=1S/C18H30N4O2S/c1-3-21-18(6-9-19-21)25(23,24)22-15-4-5-16(22)13-17(12-15)20-10-7-14(2)8-11-20/h6,9,14-17H,3-5,7-8,10-13H2,1-2H3/t15-,16+,17?
InChIKeyUXWUQBVQNWUWTD-SJPCQFCGSA-N
MW366.53 g/mol
LogP2.32
Rot. Bonds4

About (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane

(1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 168996229) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID168996229
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name(1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCCn1nccc1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(N1CCC(C)CC1)C2
InChIInChI=1S/C18H30N4O2S/c1-3-21-18(6-9-19-21)25(23,24)22-15-4-5-16(22)13-17(12-15)20-10-7-14(2)8-11-20/h6,9,14-17H,3-5,7-8,10-13H2,1-2H3/t15-,16+,17?
InChIKeyUXWUQBVQNWUWTD-SJPCQFCGSA-N
XLogP2.32
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R*,4S*)-4-propyl-1-[(1-propyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-amine
CID 72860493
N-methyl-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-propylpyrazole-3-sulfonamide
CID 129620830
1-(2,2-difluorocyclopropyl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-methylpropyl)pyrazole-3-sulfonamide
CID 154854993
6-(2-Ethylpyrazol-3-yl)sulfonyl-7-methyl-6-azaspiro[3.4]octane
CID 128086338
7-Methyl-6-(2-methylpyrazol-3-yl)sulfonyl-6-azaspiro[3.4]octane
CID 128086357
1-(1-Methylpiperidin-4-yl)pyrazole-3-sulfonamide
CID 137512433
4-Methyl-1-(1-methylpyrazol-3-yl)sulfonylpiperidine
CID 155458512
(1R,5S)-8-(1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 168996143
(1R,5S)-8-[4-chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 168996160
8-(1,4-Dimethylpyrazol-5-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 176549386
8-(2-Ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 176549387
8-[4-Chloro-1-(methoxymethyl)pyrazol-5-yl]sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane
CID 176754527

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane (CID 168996229) is (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is CCn1nccc1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(N1CCC(C)CC1)C2.
What is the InChIKey of (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is UXWUQBVQNWUWTD-SJPCQFCGSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-3-21-18(6-9-19-21)25(23,24)22-15-4-5-16(22)13-17(12-15)20-10-7-14(2)8-11-20/h6,9,14-17H,3-5,7-8,10-13H2,1-2H3/t15-,16+,17?.
What are the key properties of (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 366.53 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-(2-ethylpyrazol-3-yl)sulfonyl-3-(4-methylpiperidin-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 168996229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).