2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole

C18H19ClFN3O2S — CID 142592122

IUPAC2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole
SMILESO=S(=O)(c1cccc(Cl)c1F)N1Cc2cccc(N3CCNCC3)c2C1
InChIInChI=1S/C18H19ClFN3O2S/c19-15-4-2-6-17(18(15)20)26(24,25)23-11-13-3-1-5-16(14(13)12-23)22-9-7-21-8-10-22/h1-6,21H,7-12H2
InChIKeyCQLDFXCYOOIHBR-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.59
Rot. Bonds3

About 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole

2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole (PubChem CID 142592122) has the molecular formula C18H19ClFN3O2S and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole
PubChem CID142592122
Molecular FormulaC18H19ClFN3O2S
Molecular Weight395.89 g/mol
Exact Mass395.09
IUPAC Name2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole
SMILESO=S(=O)(c1cccc(Cl)c1F)N1Cc2cccc(N3CCNCC3)c2C1
InChIInChI=1S/C18H19ClFN3O2S/c19-15-4-2-6-17(18(15)20)26(24,25)23-11-13-3-1-5-16(14(13)12-23)22-9-7-21-8-10-22/h1-6,21H,7-12H2
InChIKeyCQLDFXCYOOIHBR-UHFFFAOYSA-N
XLogP2.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole
CID 142592131
2-(3-chlorophenyl)sulfonyl-5-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
CID 10385820
1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 43361281
1-(3-chloro-2-fluorophenyl)sulfonyl-1,7-diazaspiro[3.5]nonane
CID 172895154
2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43428221
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine
CID 92772065
1-(2-chlorophenyl)piperazine
CID 162116490
1-(2-bromo-3-chlorophenyl)piperazine
CID 83744852
1-(2,3-dichlorophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963200
1-(2-chlorophenyl)piperazine;dihydrochloride
CID 3018683
(3R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 94340393
1-(3-chloro-2-fluorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091763

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole (CID 142592122) is 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole is O=S(=O)(c1cccc(Cl)c1F)N1Cc2cccc(N3CCNCC3)c2C1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole?
The InChIKey is CQLDFXCYOOIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2S/c19-15-4-2-6-17(18(15)20)26(24,25)23-11-13-3-1-5-16(14(13)12-23)22-9-7-21-8-10-22/h1-6,21H,7-12H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole?
2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole has a molecular weight of 395.89 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)sulfonyl-4-piperazin-1-yl-1,3-dihydroisoindole is sourced from PubChem (CID 142592122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).