2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide

C21H23FN2O4S — CID 122255293

IUPAC2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
SMILESCOC1CC2CCC(C1)N2C(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H23FN2O4S/c1-28-18-12-16-10-11-17(13-18)24(16)21(25)14-6-8-15(9-7-14)23-29(26,27)20-5-3-2-4-19(20)22/h2-9,16-18,23H,10-13H2,1H3
InChIKeyXTXZYZIPWUNESM-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.41
Rot. Bonds5

About 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide

2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide (PubChem CID 122255293) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
PubChem CID122255293
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
SMILESCOC1CC2CCC(C1)N2C(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C21H23FN2O4S/c1-28-18-12-16-10-11-17(13-18)24(16)21(25)14-6-8-15(9-7-14)23-29(26,27)20-5-3-2-4-19(20)22/h2-9,16-18,23H,10-13H2,1H3
InChIKeyXTXZYZIPWUNESM-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

4-[(2-fluorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24580823
N-[4-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 121155892
(3,4-dimethylphenyl)-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 122255429
2-fluoro-N-[4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 90629013
2-fluoro-N-[4-(4-quinolin-8-yloxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 121157276
3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
CID 90590913
4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689846
3-methyl-N-[4-(3-methylsulfanyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
CID 90615928
(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
CID 122243172
2-methoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 134025737
N-[4-[(2-fluorophenyl)sulfonylamino]-2-methoxyphenyl]acetamide
CID 60527169
2-fluoro-N-[2-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]benzenesulfonamide
CID 90590908

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide (CID 122255293) is 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide is COC1CC2CCC(C1)N2C(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is XTXZYZIPWUNESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-28-18-12-16-10-11-17(13-18)24(16)21(25)14-6-8-15(9-7-14)23-29(26,27)20-5-3-2-4-19(20)22/h2-9,16-18,23H,10-13H2,1H3.
What are the key properties of 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide?
2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 418.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 122255293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).