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

C19H25N3O3S — CID 138597333

IUPAC(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C19H25N3O3S/c1-12-4-8-17(9-5-12)25-18-10-15-6-7-16(11-18)22(15)26(23,24)19-13(2)20-21-14(19)3/h4-5,8-9,15-16,18H,6-7,10-11H2,1-3H3,(H,20,21)/t15-,16+,18?
InChIKeyQYAFLLYBEKVBOD-BYICEURKSA-N
MW375.49 g/mol
LogP3.10
Rot. Bonds4

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

(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 138597333) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID138597333
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C19H25N3O3S/c1-12-4-8-17(9-5-12)25-18-10-15-6-7-16(11-18)22(15)26(23,24)19-13(2)20-21-14(19)3/h4-5,8-9,15-16,18H,6-7,10-11H2,1-3H3,(H,20,21)/t15-,16+,18?
InChIKeyQYAFLLYBEKVBOD-BYICEURKSA-N
XLogP3.10
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane (CID 138597333) is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane is Cc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is QYAFLLYBEKVBOD-BYICEURKSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12-4-8-17(9-5-12)25-18-10-15-6-7-16(11-18)22(15)26(23,24)19-13(2)20-21-14(19)3/h4-5,8-9,15-16,18H,6-7,10-11H2,1-3H3,(H,20,21)/t15-,16+,18?.
What are the key properties of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 375.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138597333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).