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

C24H27Cl3FN3O3S — CID 170743622

IUPACN-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)c1cc(Cl)c(Cl)c(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1
InChIInChI=1S/C24H27Cl3FN3O3S/c1-24(2,3)29(4)35(33,34)17-10-20(26)22(27)21(11-17)31-15-6-7-16(31)13-30(12-15)23(32)18-8-5-14(28)9-19(18)25/h5,8-11,15-16H,6-7,12-13H2,1-4H3
InChIKeyXQKQPSWOQAXDRS-UHFFFAOYSA-N
MW562.92 g/mol
LogP5.70
Rot. Bonds4

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

N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide (PubChem CID 170743622) has the molecular formula C24H27Cl3FN3O3S and a molecular weight of 562.92 g/mol. Its IUPAC name is N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
PubChem CID170743622
Molecular FormulaC24H27Cl3FN3O3S
Molecular Weight562.92 g/mol
Exact Mass561.08
IUPAC NameN-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)c1cc(Cl)c(Cl)c(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1
InChIInChI=1S/C24H27Cl3FN3O3S/c1-24(2,3)29(4)35(33,34)17-10-20(26)22(27)21(11-17)31-15-6-7-16(31)13-30(12-15)23(32)18-8-5-14(28)9-19(18)25/h5,8-11,15-16H,6-7,12-13H2,1-4H3
InChIKeyXQKQPSWOQAXDRS-UHFFFAOYSA-N
XLogP5.70
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide
CID 170743695
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
(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-[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)-[8-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743675
(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)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63863883
(1R,5R)-6-(2-chloro-4-fluorobenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72941067
[2-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-sulfanylphenyl] trifluoromethanesulfinate
CID 170743791

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 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) is N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide is CN(C(C)(C)C)S(=O)(=O)c1cc(Cl)c(Cl)c(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1.
What is the InChIKey of N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The InChIKey is XQKQPSWOQAXDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3FN3O3S/c1-24(2,3)29(4)35(33,34)17-10-20(26)22(27)21(11-17)31-15-6-7-16(31)13-30(12-15)23(32)18-8-5-14(28)9-19(18)25/h5,8-11,15-16H,6-7,12-13H2,1-4H3.
What are the key properties of N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide has a molecular weight of 562.92 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3,4-dichloro-5-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 170743622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).