N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

C17H24FN3O4S — CID 53164983

IUPACN-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(C)(C)NC(=O)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C17H24FN3O4S/c1-17(2,3)19-16(22)20-8-13-10-21(11-14(9-20)25-13)26(23,24)15-6-4-5-12(18)7-15/h4-7,13-14H,8-11H2,1-3H3,(H,19,22)
InChIKeyBLBYCXMQSZTWQC-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.41
Rot. Bonds2

About N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 53164983) has the molecular formula C17H24FN3O4S and a molecular weight of 385.46 g/mol. Its IUPAC name is N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID53164983
Molecular FormulaC17H24FN3O4S
Molecular Weight385.46 g/mol
Exact Mass385.15
IUPAC NameN-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(C)(C)NC(=O)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2
InChIInChI=1S/C17H24FN3O4S/c1-17(2,3)19-16(22)20-8-13-10-21(11-14(9-20)25-13)26(23,24)15-6-4-5-12(18)7-15/h4-7,13-14H,8-11H2,1-3H3,(H,19,22)
InChIKeyBLBYCXMQSZTWQC-UHFFFAOYSA-N
XLogP1.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164986
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164952
3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 83290781
[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
CID 99758958
N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide
CID 95100569
3-(3-fluorophenyl)sulfonyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131649540
7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164954
(1S,5R)-7-(benzenesulfonyl)-N-(4-ethylphenyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 83282947
2-[(2S,3aS,6aS)-5-(3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 97486958
(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 53164983) is N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is CC(C)(C)NC(=O)N1CC2CN(S(=O)(=O)c3cccc(F)c3)CC(C1)O2.
What is the InChIKey of N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is BLBYCXMQSZTWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4S/c1-17(2,3)19-16(22)20-8-13-10-21(11-14(9-20)25-13)26(23,24)15-6-4-5-12(18)7-15/h4-7,13-14H,8-11H2,1-3H3,(H,19,22).
What are the key properties of N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 53164983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).