N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide

C23H25FN2O3S — CID 156610189

IUPACN-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
SMILESO=C(NC1CC2CCC(C1)N2S(=O)(=O)c1ccc2c(c1)CCC2)c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3S/c24-18-7-4-16(5-8-18)23(27)25-19-13-20-9-10-21(14-19)26(20)30(28,29)22-11-6-15-2-1-3-17(15)12-22/h4-8,11-12,19-21H,1-3,9-10,13-14H2,(H,25,27)
InChIKeySTDMMLISWHDBSV-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.43
Rot. Bonds4

About N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide

N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide (PubChem CID 156610189) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
PubChem CID156610189
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC NameN-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
SMILESO=C(NC1CC2CCC(C1)N2S(=O)(=O)c1ccc2c(c1)CCC2)c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3S/c24-18-7-4-16(5-8-18)23(27)25-19-13-20-9-10-21(14-19)26(20)30(28,29)22-11-6-15-2-1-3-17(15)12-22/h4-8,11-12,19-21H,1-3,9-10,13-14H2,(H,25,27)
InChIKeySTDMMLISWHDBSV-UHFFFAOYSA-N
XLogP3.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 156610193
4-fluoro-N-[8-(5-fluoro-2-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 156610393
3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 63762795
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 55960055
(1S,5R)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467265
(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467264
N-(4-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 30844732
(1R,5R)-3-[(4-fluorobenzoyl)amino]-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403583

Frequently Asked Questions

What is the IUPAC name of N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide (CID 156610189) is N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide is O=C(NC1CC2CCC(C1)N2S(=O)(=O)c1ccc2c(c1)CCC2)c1ccc(F)cc1.
What is the InChIKey of N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
The InChIKey is STDMMLISWHDBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c24-18-7-4-16(5-8-18)23(27)25-19-13-20-9-10-21(14-19)26(20)30(28,29)22-11-6-15-2-1-3-17(15)12-22/h4-8,11-12,19-21H,1-3,9-10,13-14H2,(H,25,27).
What are the key properties of N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide?
N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide has a molecular weight of 428.53 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 156610189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).