3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

C18H24N4O5S2 — CID 53165001

IUPAC3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCCn1cc(S(=O)(=O)N2CC3CN(S(=O)(=O)c4cccc(C)c4)CC(C2)O3)cn1
InChIInChI=1S/C18H24N4O5S2/c1-3-20-13-18(8-19-20)29(25,26)22-11-15-9-21(10-16(12-22)27-15)28(23,24)17-6-4-5-14(2)7-17/h4-8,13,15-16H,3,9-12H2,1-2H3
InChIKeyAISVOIVDUPBGRL-UHFFFAOYSA-N
MW440.55 g/mol
LogP0.67
Rot. Bonds5

About 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 53165001) has the molecular formula C18H24N4O5S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
PubChem CID53165001
Molecular FormulaC18H24N4O5S2
Molecular Weight440.55 g/mol
Exact Mass440.12
IUPAC Name3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
SMILESCCn1cc(S(=O)(=O)N2CC3CN(S(=O)(=O)c4cccc(C)c4)CC(C2)O3)cn1
InChIInChI=1S/C18H24N4O5S2/c1-3-20-13-18(8-19-20)29(25,26)22-11-15-9-21(10-16(12-22)27-15)28(23,24)17-6-4-5-14(2)7-17/h4-8,13,15-16H,3,9-12H2,1-2H3
InChIKeyAISVOIVDUPBGRL-UHFFFAOYSA-N
XLogP0.67
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane (CID 53165001) is 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is CCn1cc(S(=O)(=O)N2CC3CN(S(=O)(=O)c4cccc(C)c4)CC(C2)O3)cn1.
What is the InChIKey of 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is AISVOIVDUPBGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S2/c1-3-20-13-18(8-19-20)29(25,26)22-11-15-9-21(10-16(12-22)27-15)28(23,24)17-6-4-5-14(2)7-17/h4-8,13,15-16H,3,9-12H2,1-2H3.
What are the key properties of 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane?
3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 440.55 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrazol-4-yl)sulfonyl-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 53165001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).