2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde

C27H24Cl2N2O4S — CID 143289085

IUPAC2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
SMILESC=Cc1ccc(-c2ccc(S(C)(=O)=O)cc2C(=O)N2CCN(c3cc(Cl)c(C=O)c(Cl)c3)CC2)cc1
InChIInChI=1S/C27H24Cl2N2O4S/c1-3-18-4-6-19(7-5-18)22-9-8-21(36(2,34)35)16-23(22)27(33)31-12-10-30(11-13-31)20-14-25(28)24(17-32)26(29)15-20/h3-9,14-17H,1,10-13H2,2H3
InChIKeyQGQVKSKCQJJLOX-UHFFFAOYSA-N
MW543.47 g/mol
LogP5.48
Rot. Bonds6

About 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde

2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde (PubChem CID 143289085) has the molecular formula C27H24Cl2N2O4S and a molecular weight of 543.47 g/mol. Its IUPAC name is 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
PubChem CID143289085
Molecular FormulaC27H24Cl2N2O4S
Molecular Weight543.47 g/mol
Exact Mass542.08
IUPAC Name2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
SMILESC=Cc1ccc(-c2ccc(S(C)(=O)=O)cc2C(=O)N2CCN(c3cc(Cl)c(C=O)c(Cl)c3)CC2)cc1
InChIInChI=1S/C27H24Cl2N2O4S/c1-3-18-4-6-19(7-5-18)22-9-8-21(36(2,34)35)16-23(22)27(33)31-12-10-30(11-13-31)20-14-25(28)24(17-32)26(29)15-20/h3-9,14-17H,1,10-13H2,2H3
InChIKeyQGQVKSKCQJJLOX-UHFFFAOYSA-N
XLogP5.48
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 59822719
[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
CID 59822709
1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59822724
[4-(3-chloro-4,5-diethylphenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 143289020
[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822756
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 59853720
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853721
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(1,1,1,3-tetrafluoro-2-methoxypropan-2-yl)phenyl]piperazin-1-yl]methanone
CID 71056623
[4-[4-(1,3-dihydroxypropyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 69248589
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde?
The IUPAC name of 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde (CID 143289085) is 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde?
The canonical SMILES for 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde is C=Cc1ccc(-c2ccc(S(C)(=O)=O)cc2C(=O)N2CCN(c3cc(Cl)c(C=O)c(Cl)c3)CC2)cc1.
What is the InChIKey of 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde?
The InChIKey is QGQVKSKCQJJLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4S/c1-3-18-4-6-19(7-5-18)22-9-8-21(36(2,34)35)16-23(22)27(33)31-12-10-30(11-13-31)20-14-25(28)24(17-32)26(29)15-20/h3-9,14-17H,1,10-13H2,2H3.
What are the key properties of 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde?
2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde has a molecular weight of 543.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[4-[2-(4-ethenylphenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 143289085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).