8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane

C18H22ClN3O2S — CID 154831363

IUPAC8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1cnn(C2CC3CCC(C2)N3S(=O)(=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C18H22ClN3O2S/c1-13-10-20-21(11-13)17-8-15-6-7-16(9-17)22(15)25(23,24)12-14-4-2-3-5-18(14)19/h2-5,10-11,15-17H,6-9,12H2,1H3
InChIKeySFKJKJLSYBNESO-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.54
Rot. Bonds4

About 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane

8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 154831363) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID154831363
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1cnn(C2CC3CCC(C2)N3S(=O)(=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C18H22ClN3O2S/c1-13-10-20-21(11-13)17-8-15-6-7-16(9-17)22(15)25(23,24)12-14-4-2-3-5-18(14)19/h2-5,10-11,15-17H,6-9,12H2,1H3
InChIKeySFKJKJLSYBNESO-UHFFFAOYSA-N
XLogP3.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane (CID 154831363) is 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane is Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)Cc2ccccc2Cl)c1.
What is the InChIKey of 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is SFKJKJLSYBNESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-13-10-20-21(11-13)17-8-15-6-7-16(9-17)22(15)25(23,24)12-14-4-2-3-5-18(14)19/h2-5,10-11,15-17H,6-9,12H2,1H3.
What are the key properties of 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane?
8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 379.91 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 154831363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).