[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C26H26FN3O3S — CID 2571794

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H26FN3O3S/c27-23-7-9-24(10-8-23)28-15-17-29(18-16-28)26(31)21-5-11-25(12-6-21)34(32,33)30-14-13-20-3-1-2-4-22(20)19-30/h1-12H,13-19H2
InChIKeyIPSAWSHBLRJXQO-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.54
Rot. Bonds4

About [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 2571794) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID2571794
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H26FN3O3S/c27-23-7-9-24(10-8-23)28-15-17-29(18-16-28)26(31)21-5-11-25(12-6-21)34(32,33)30-14-13-20-3-1-2-4-22(20)19-30/h1-12H,13-19H2
InChIKeyIPSAWSHBLRJXQO-UHFFFAOYSA-N
XLogP3.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981722
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 1262123
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981621
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone
CID 43982023
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2128055
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 78773750
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981775
(2,5-difluorophenyl)-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088318
[4-(benzenesulfonyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 70703458
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 2571794) is [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is IPSAWSHBLRJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c27-23-7-9-24(10-8-23)28-15-17-29(18-16-28)26(31)21-5-11-25(12-6-21)34(32,33)30-14-13-20-3-1-2-4-22(20)19-30/h1-12H,13-19H2.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 479.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2571794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).