(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

C24H27ClFN3O5S — CID 170743906

IUPAC(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(O)C2)cc1N1C2CCC1CN(C(=O)c1ccc(F)cc1Cl)C2
InChIInChI=1S/C24H27ClFN3O5S/c1-34-23-7-5-19(35(32,33)28-9-8-18(30)14-28)11-22(23)29-16-3-4-17(29)13-27(12-16)24(31)20-6-2-15(26)10-21(20)25/h2,5-7,10-11,16-18,30H,3-4,8-9,12-14H2,1H3
InChIKeyKMKAZFRIPQWMAI-UHFFFAOYSA-N
MW524.01 g/mol
LogP2.74
Rot. Bonds5

About (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone

(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 170743906) has the molecular formula C24H27ClFN3O5S and a molecular weight of 524.01 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID170743906
Molecular FormulaC24H27ClFN3O5S
Molecular Weight524.01 g/mol
Exact Mass523.13
IUPAC Name(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(O)C2)cc1N1C2CCC1CN(C(=O)c1ccc(F)cc1Cl)C2
InChIInChI=1S/C24H27ClFN3O5S/c1-34-23-7-5-19(35(32,33)28-9-8-18(30)14-28)11-22(23)29-16-3-4-17(29)13-27(12-16)24(31)20-6-2-15(26)10-21(20)25/h2,5-7,10-11,16-18,30H,3-4,8-9,12-14H2,1H3
InChIKeyKMKAZFRIPQWMAI-UHFFFAOYSA-N
XLogP2.74
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.01
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone with MolForge

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Related Compounds

(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
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
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
(2-chloro-4-fluorophenyl)-[4-[5-(cyclobutylmethylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 170744023
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(2-chloro-4-fluorophenyl)-[4-[2-methoxy-5-(oxetan-3-ylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 170743943
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818
4-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]piperazine-1-carbaldehyde
CID 178181443
(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
N-[5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]acetamide
CID 66291596
(3R)-1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 66291100
(5-fluoro-2-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82481714

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of (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) is (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is COc1ccc(S(=O)(=O)N2CCC(O)C2)cc1N1C2CCC1CN(C(=O)c1ccc(F)cc1Cl)C2.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is KMKAZFRIPQWMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O5S/c1-34-23-7-5-19(35(32,33)28-9-8-18(30)14-28)11-22(23)29-16-3-4-17(29)13-27(12-16)24(31)20-6-2-15(26)10-21(20)25/h2,5-7,10-11,16-18,30H,3-4,8-9,12-14H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone?
(2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 524.01 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[8-[5-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-methoxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 170743906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).