N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide

C24H29ClFN3O4S — CID 170743621

IUPACN-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)cc(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1O
InChIInChI=1S/C24H29ClFN3O4S/c1-14-9-18(34(32,33)27-24(2,3)4)11-21(22(14)30)29-16-6-7-17(29)13-28(12-16)23(31)19-8-5-15(26)10-20(19)25/h5,8-11,16-17,27,30H,6-7,12-13H2,1-4H3
InChIKeyZNQFRIDYVQNJQW-UHFFFAOYSA-N
MW510.03 g/mol
LogP4.06
Rot. Bonds4

About N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide

N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide (PubChem CID 170743621) has the molecular formula C24H29ClFN3O4S and a molecular weight of 510.03 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide
PubChem CID170743621
Molecular FormulaC24H29ClFN3O4S
Molecular Weight510.03 g/mol
Exact Mass509.16
IUPAC NameN-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)cc(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1O
InChIInChI=1S/C24H29ClFN3O4S/c1-14-9-18(34(32,33)27-24(2,3)4)11-21(22(14)30)29-16-6-7-17(29)13-28(12-16)23(31)19-8-5-15(26)10-20(19)25/h5,8-11,16-17,27,30H,6-7,12-13H2,1-4H3
InChIKeyZNQFRIDYVQNJQW-UHFFFAOYSA-N
XLogP4.06
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide
CID 170743695
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
(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
(2-chloro-4-fluorophenyl)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743675
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-chloro-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate
CID 170743791
methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
CID 112733669

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide (CID 170743621) is N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)(C)C)cc(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1O.
What is the InChIKey of N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide?
The InChIKey is ZNQFRIDYVQNJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O4S/c1-14-9-18(34(32,33)27-24(2,3)4)11-21(22(14)30)29-16-6-7-17(29)13-28(12-16)23(31)19-8-5-15(26)10-20(19)25/h5,8-11,16-17,27,30H,6-7,12-13H2,1-4H3.
What are the key properties of N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide?
N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide has a molecular weight of 510.03 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-hydroxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 170743621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).