3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide

C23H23Cl2FN4O4S — CID 170743768

IUPAC3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)c1cc(Cl)c(O)c(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1
InChIInChI=1S/C23H23Cl2FN4O4S/c1-23(2,12-27)28-35(33,34)16-8-19(25)21(31)20(9-16)30-14-4-5-15(30)11-29(10-14)22(32)17-6-3-13(26)7-18(17)24/h3,6-9,14-15,28,31H,4-5,10-11H2,1-2H3
InChIKeyCFHMZNJBKZPFMM-UHFFFAOYSA-N
MW541.43 g/mol
LogP3.91
Rot. Bonds5

About 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide

3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide (PubChem CID 170743768) has the molecular formula C23H23Cl2FN4O4S and a molecular weight of 541.43 g/mol. Its IUPAC name is 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide
PubChem CID170743768
Molecular FormulaC23H23Cl2FN4O4S
Molecular Weight541.43 g/mol
Exact Mass540.08
IUPAC Name3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)c1cc(Cl)c(O)c(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1
InChIInChI=1S/C23H23Cl2FN4O4S/c1-23(2,12-27)28-35(33,34)16-8-19(25)21(31)20(9-16)30-14-4-5-15(30)11-29(10-14)22(32)17-6-3-13(26)7-18(17)24/h3,6-9,14-15,28,31H,4-5,10-11H2,1-2H3
InChIKeyCFHMZNJBKZPFMM-UHFFFAOYSA-N
XLogP3.91
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide with MolForge

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Related Compounds

N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide
CID 170743621
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-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide
CID 170743695
(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)-[8-[5-(2,2-dimethylpropylsulfonyl)-2-(methoxymethoxy)-3-methylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743969
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
(2-chloro-4-fluorophenyl)-[8-[2-[(dimethylamino)methyl]-5-(4-phenylpiperidin-1-yl)sulfonylphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743729
[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate
CID 170743791
(2-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
CID 112733669

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide?
The IUPAC name of 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) is 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide?
The canonical SMILES for 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide is CC(C)(C#N)NS(=O)(=O)c1cc(Cl)c(O)c(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1.
What is the InChIKey of 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide?
The InChIKey is CFHMZNJBKZPFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O4S/c1-23(2,12-27)28-35(33,34)16-8-19(25)21(31)20(9-16)30-14-4-5-15(30)11-29(10-14)22(32)17-6-3-13(26)7-18(17)24/h3,6-9,14-15,28,31H,4-5,10-11H2,1-2H3.
What are the key properties of 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide?
3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide has a molecular weight of 541.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(2-cyanopropan-2-yl)-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 170743768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).