[8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone

C17H20N4O4S — CID 147342201

IUPAC[8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
SMILESCOc1cccc(S(=O)(=O)N2C3CCC2CN(C(=O)C2=CN=NC2)C3)c1
InChIInChI=1S/C17H20N4O4S/c1-25-15-3-2-4-16(7-15)26(23,24)21-13-5-6-14(21)11-20(10-13)17(22)12-8-18-19-9-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3
InChIKeyDDSKRGUOQDFTAY-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.41
Rot. Bonds4

About [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone

[8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone (PubChem CID 147342201) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
PubChem CID147342201
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name[8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
SMILESCOc1cccc(S(=O)(=O)N2C3CCC2CN(C(=O)C2=CN=NC2)C3)c1
InChIInChI=1S/C17H20N4O4S/c1-25-15-3-2-4-16(7-15)26(23,24)21-13-5-6-14(21)11-20(10-13)17(22)12-8-18-19-9-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3
InChIKeyDDSKRGUOQDFTAY-UHFFFAOYSA-N
XLogP1.41
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
CID 147799494
2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
CID 158440489
(1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163337030
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897
2-ethyl-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110818097
[(1R,5S)-8-(3-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(2H-triazol-4-yl)methanone
CID 139593465

Frequently Asked Questions

What is the IUPAC name of [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
The IUPAC name of [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone (CID 147342201) is [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone.
What is the SMILES notation for [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
The canonical SMILES for [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone is COc1cccc(S(=O)(=O)N2C3CCC2CN(C(=O)C2=CN=NC2)C3)c1.
What is the InChIKey of [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
The InChIKey is DDSKRGUOQDFTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-25-15-3-2-4-16(7-15)26(23,24)21-13-5-6-14(21)11-20(10-13)17(22)12-8-18-19-9-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3.
What are the key properties of [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
[8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone has a molecular weight of 376.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone is sourced from PubChem (CID 147342201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).