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

C22H30N4O2S — CID 175928244

IUPAC(1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
SMILESCC1CCN(C2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2cc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C22H30N4O2S/c1-16-9-11-25(12-10-16)20-13-18-7-8-19(14-20)26(18)29(27,28)22-15-21(23-24-22)17-5-3-2-4-6-17/h2-6,15-16,18-20H,7-14H2,1H3,(H,23,24)/t18-,19+,20?
InChIKeyMMNAIWUNJZMJKW-YOFSQIOKSA-N
MW414.58 g/mol
LogP3.49
Rot. Bonds4

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

(1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane (PubChem CID 175928244) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is (1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
PubChem CID175928244
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name(1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
SMILESCC1CCN(C2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2cc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C22H30N4O2S/c1-16-9-11-25(12-10-16)20-13-18-7-8-19(14-20)26(18)29(27,28)22-15-21(23-24-22)17-5-3-2-4-6-17/h2-6,15-16,18-20H,7-14H2,1H3,(H,23,24)/t18-,19+,20?
InChIKeyMMNAIWUNJZMJKW-YOFSQIOKSA-N
XLogP3.49
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-({4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}sulfonyl)benzonitrile
CID 71839616
N-[2-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethyl]benzenesulfonamide
CID 72121237
4-({4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}sulfonyl)benzonitrile
CID 71839615
US11352339, Example 10
CID 130454423
US11352339, Example 13
CID 130454490
1-cyclohexyl-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]sulfonylpiperazine
CID 20947406
1-(benzenesulfonyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 53165426
3-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-(fluoromethyl)-4H-quinoline
CID 121303631
N,N-dimethyl-3-phenyl-1H-pyrazole-5-sulfonamide
CID 10966955
3-phenyl-5-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 15253048
3,5-dimethyl-N-[[(3S)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-pyrazole-4-sulfonamide
CID 129618187
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[2-(4-fluorophenyl)ethyl]piperazine
CID 110290667

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane (CID 175928244) is (1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane is CC1CCN(C2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2cc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of (1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is MMNAIWUNJZMJKW-YOFSQIOKSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-16-9-11-25(12-10-16)20-13-18-7-8-19(14-20)26(18)29(27,28)22-15-21(23-24-22)17-5-3-2-4-6-17/h2-6,15-16,18-20H,7-14H2,1H3,(H,23,24)/t18-,19+,20?.
What are the key properties of (1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 414.58 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-methylpiperidin-1-yl)-8-[(3-phenyl-1H-pyrazol-5-yl)sulfonyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 175928244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).