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

C19H25N3O4S — CID 138597305

IUPAC(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C19H25N3O4S/c1-12-19(13(2)21-20-12)27(23,24)22-14-4-5-15(22)11-18(10-14)26-17-8-6-16(25-3)7-9-17/h6-9,14-15,18H,4-5,10-11H2,1-3H3,(H,20,21)/t14-,15+,18?
InChIKeyYRCFENOUYKXRHH-MVVMVCHASA-N
MW391.49 g/mol
LogP2.80
Rot. Bonds5

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

(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 138597305) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID138597305
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C19H25N3O4S/c1-12-19(13(2)21-20-12)27(23,24)22-14-4-5-15(22)11-18(10-14)26-17-8-6-16(25-3)7-9-17/h6-9,14-15,18H,4-5,10-11H2,1-3H3,(H,20,21)/t14-,15+,18?
InChIKeyYRCFENOUYKXRHH-MVVMVCHASA-N
XLogP2.80
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.80
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-methoxyphenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane (CID 138597305) is (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-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-methoxyphenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane is COc1ccc(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-methoxyphenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is YRCFENOUYKXRHH-MVVMVCHASA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-12-19(13(2)21-20-12)27(23,24)22-14-4-5-15(22)11-18(10-14)26-17-8-6-16(25-3)7-9-17/h6-9,14-15,18H,4-5,10-11H2,1-3H3,(H,20,21)/t14-,15+,18?.
What are the key properties of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 391.49 g/mol, XLogP of 2.80, 5 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-methoxyphenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138597305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).