[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate

C20H17ClF4N2O3S2 — CID 170743791

IUPAC[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate
SMILESO=C(c1ccc(F)cc1Cl)N1CC2CCC(C1)N2c1cc(S)ccc1OS(=O)C(F)(F)F
InChIInChI=1S/C20H17ClF4N2O3S2/c21-16-7-11(22)1-5-15(16)19(28)26-9-12-2-3-13(10-26)27(12)17-8-14(31)4-6-18(17)30-32(29)20(23,24)25/h1,4-8,12-13,31H,2-3,9-10H2
InChIKeyRJZHAQQJVPRNAG-UHFFFAOYSA-N
MW508.95 g/mol
LogP4.82
Rot. Bonds4

About [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate

[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate (PubChem CID 170743791) has the molecular formula C20H17ClF4N2O3S2 and a molecular weight of 508.95 g/mol. Its IUPAC name is [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate.

Molecular Properties

Compound Name[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate
PubChem CID170743791
Molecular FormulaC20H17ClF4N2O3S2
Molecular Weight508.95 g/mol
Exact Mass508.03
IUPAC Name[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate
SMILESO=C(c1ccc(F)cc1Cl)N1CC2CCC(C1)N2c1cc(S)ccc1OS(=O)C(F)(F)F
InChIInChI=1S/C20H17ClF4N2O3S2/c21-16-7-11(22)1-5-15(16)19(28)26-9-12-2-3-13(10-26)27(12)17-8-14(31)4-6-18(17)30-32(29)20(23,24)25/h1,4-8,12-13,31H,2-3,9-10H2
InChIKeyRJZHAQQJVPRNAG-UHFFFAOYSA-N
XLogP4.82
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.95
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743675
(2-chloro-4-fluorophenyl)-[4-(2-methoxy-5-sulfanylphenyl)piperazin-1-yl]methanone
CID 171513519
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743906
1-[4-[3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(methoxymethoxy)phenyl]sulfonylpiperidin-1-yl]-2,2,2-trifluoroethanone
CID 170744018
N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
CID 170743622
3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide
CID 170743768
N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide
CID 170743621
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
(3aR,7aS)-2-[1-(2-chloro-4-fluorobenzoyl)azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99989302
(2-chloro-4-fluorophenyl)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743969

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate?
The IUPAC name of [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate (CID 170743791) is [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate.
What is the SMILES notation for [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate?
The canonical SMILES for [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate is O=C(c1ccc(F)cc1Cl)N1CC2CCC(C1)N2c1cc(S)ccc1OS(=O)C(F)(F)F.
What is the InChIKey of [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate?
The InChIKey is RJZHAQQJVPRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O3S2/c21-16-7-11(22)1-5-15(16)19(28)26-9-12-2-3-13(10-26)27(12)17-8-14(31)4-6-18(17)30-32(29)20(23,24)25/h1,4-8,12-13,31H,2-3,9-10H2.
What are the key properties of [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate?
[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate has a molecular weight of 508.95 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate is sourced from PubChem (CID 170743791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).