2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde

C23H27FN2O4S2 — CID 87795771

IUPAC2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde
SMILESCC(C)Sc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(CC=O)cc2F)CC1
InChIInChI=1S/C23H27FN2O4S2/c1-16(2)31-22-7-5-18(32(3,29)30)15-19(22)23(28)26-11-9-25(10-12-26)21-6-4-17(8-13-27)14-20(21)24/h4-7,13-16H,8-12H2,1-3H3
InChIKeyNGERYIOKMJGYST-UHFFFAOYSA-N
MW478.61 g/mol
LogP3.43
Rot. Bonds7

About 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde

2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde (PubChem CID 87795771) has the molecular formula C23H27FN2O4S2 and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde
PubChem CID87795771
Molecular FormulaC23H27FN2O4S2
Molecular Weight478.61 g/mol
Exact Mass478.14
IUPAC Name2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde
SMILESCC(C)Sc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(CC=O)cc2F)CC1
InChIInChI=1S/C23H27FN2O4S2/c1-16(2)31-22-7-5-18(32(3,29)30)15-19(22)23(28)26-11-9-25(10-12-26)21-6-4-17(8-13-27)14-20(21)24/h4-7,13-16H,8-12H2,1-3H3
InChIKeyNGERYIOKMJGYST-UHFFFAOYSA-N
XLogP3.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2,2-difluoroethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11854289
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822742
2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde
CID 87739797
[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11853528
3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
CID 69290131
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 69291839
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
[4-[4-(1-ethoxyethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822782
[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]methanone
CID 11853769

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde (CID 87795771) is 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde is CC(C)Sc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(CC=O)cc2F)CC1.
What is the InChIKey of 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde?
The InChIKey is NGERYIOKMJGYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S2/c1-16(2)31-22-7-5-18(32(3,29)30)15-19(22)23(28)26-11-9-25(10-12-26)21-6-4-17(8-13-27)14-20(21)24/h4-7,13-16H,8-12H2,1-3H3.
What are the key properties of 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde?
2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde has a molecular weight of 478.61 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]phenyl]acetaldehyde is sourced from PubChem (CID 87795771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).