3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide

C25H29ClFN3O4S — CID 170743695

IUPAC3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CC2)cc(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1O
InChIInChI=1S/C25H29ClFN3O4S/c1-15-9-20(35(33,34)28(2)12-16-3-4-16)11-23(24(15)31)30-18-6-7-19(30)14-29(13-18)25(32)21-8-5-17(27)10-22(21)26/h5,8-11,16,18-19,31H,3-4,6-7,12-14H2,1-2H3
InChIKeyYLNUZZBKPHOFPA-UHFFFAOYSA-N
MW522.04 g/mol
LogP4.02
Rot. Bonds6

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

3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide (PubChem CID 170743695) has the molecular formula C25H29ClFN3O4S and a molecular weight of 522.04 g/mol. Its IUPAC name is 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide
PubChem CID170743695
Molecular FormulaC25H29ClFN3O4S
Molecular Weight522.04 g/mol
Exact Mass521.16
IUPAC Name3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CC2)cc(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1O
InChIInChI=1S/C25H29ClFN3O4S/c1-15-9-20(35(33,34)28(2)12-16-3-4-16)11-23(24(15)31)30-18-6-7-19(30)14-29(13-18)25(32)21-8-5-17(27)10-22(21)26/h5,8-11,16,18-19,31H,3-4,6-7,12-14H2,1-2H3
InChIKeyYLNUZZBKPHOFPA-UHFFFAOYSA-N
XLogP4.02
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.04
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide 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
(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
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-[2-hydroxy-3-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743675
(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-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
CID 170743906
3-[4-(2-chloro-4-fluorobenzoyl)-2-methylpiperazin-1-yl]-4-methoxy-N-methyl-N-propylbenzenesulfonamide
CID 170743787
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
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide (CID 170743695) is 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CC2CC2)cc(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1O.
What is the InChIKey of 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide?
The InChIKey is YLNUZZBKPHOFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O4S/c1-15-9-20(35(33,34)28(2)12-16-3-4-16)11-23(24(15)31)30-18-6-7-19(30)14-29(13-18)25(32)21-8-5-17(27)10-22(21)26/h5,8-11,16,18-19,31H,3-4,6-7,12-14H2,1-2H3.
What are the key properties of 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide?
3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide has a molecular weight of 522.04 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-(cyclopropylmethyl)-4-hydroxy-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 170743695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).