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

C21H29N3O4S — CID 138597292

IUPAC(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCCCOc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C21H29N3O4S/c1-4-11-27-18-7-9-19(10-8-18)28-20-12-16-5-6-17(13-20)24(16)29(25,26)21-14(2)22-23-15(21)3/h7-10,16-17,20H,4-6,11-13H2,1-3H3,(H,22,23)/t16-,17+,20?
InChIKeyGRWHGMRXBYSWER-XEWABKELSA-N
MW419.55 g/mol
LogP3.58
Rot. Bonds7

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

(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 138597292) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID138597292
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCCCOc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C21H29N3O4S/c1-4-11-27-18-7-9-19(10-8-18)28-20-12-16-5-6-17(13-20)24(16)29(25,26)21-14(2)22-23-15(21)3/h7-10,16-17,20H,4-6,11-13H2,1-3H3,(H,22,23)/t16-,17+,20?
InChIKeyGRWHGMRXBYSWER-XEWABKELSA-N
XLogP3.58
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane (CID 138597292) is (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane is CCCOc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is GRWHGMRXBYSWER-XEWABKELSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-4-11-27-18-7-9-19(10-8-18)28-20-12-16-5-6-17(13-20)24(16)29(25,26)21-14(2)22-23-15(21)3/h7-10,16-17,20H,4-6,11-13H2,1-3H3,(H,22,23)/t16-,17+,20?.
What are the key properties of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 419.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138597292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).