8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane

C18H22ClN3O2S — CID 154884108

IUPAC8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C18H22ClN3O2S/c1-12-10-20-21(11-12)16-7-14-4-5-15(8-16)22(14)25(23,24)17-6-3-13(2)18(19)9-17/h3,6,9-11,14-16H,4-5,7-8H2,1-2H3
InChIKeyYHIRAVOSGBJJGP-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.71
Rot. Bonds3

About 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane

8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 154884108) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
PubChem CID154884108
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
SMILESCc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C18H22ClN3O2S/c1-12-10-20-21(11-12)16-7-14-4-5-15(8-16)22(14)25(23,24)17-6-3-13(2)18(19)9-17/h3,6,9-11,14-16H,4-5,7-8H2,1-2H3
InChIKeyYHIRAVOSGBJJGP-UHFFFAOYSA-N
XLogP3.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane (CID 154884108) is 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane is Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2ccc(C)c(Cl)c2)c1.
What is the InChIKey of 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is YHIRAVOSGBJJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-12-10-20-21(11-12)16-7-14-4-5-15(8-16)22(14)25(23,24)17-6-3-13(2)18(19)9-17/h3,6,9-11,14-16H,4-5,7-8H2,1-2H3.
What are the key properties of 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane?
8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 379.91 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 154884108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).