2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde

C22H25FN2O5S — CID 11190100

IUPAC2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C=O)c(F)c2)CC1
InChIInChI=1S/C22H25FN2O5S/c1-15(2)30-21-7-6-18(31(3,28)29)13-19(21)22(27)25-10-8-24(9-11-25)17-5-4-16(14-26)20(23)12-17/h4-7,12-15H,8-11H2,1-3H3
InChIKeyHTSBRQWRBKYEJE-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.79
Rot. Bonds6

About 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde

2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde (PubChem CID 11190100) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
PubChem CID11190100
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C=O)c(F)c2)CC1
InChIInChI=1S/C22H25FN2O5S/c1-15(2)30-21-7-6-18(31(3,28)29)13-19(21)22(27)25-10-8-24(9-11-25)17-5-4-16(14-26)20(23)12-17/h4-7,12-15H,8-11H2,1-3H3
InChIKeyHTSBRQWRBKYEJE-UHFFFAOYSA-N
XLogP2.79
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde (CID 11190100) is 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C=O)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde?
The InChIKey is HTSBRQWRBKYEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-15(2)30-21-7-6-18(31(3,28)29)13-19(21)22(27)25-10-8-24(9-11-25)17-5-4-16(14-26)20(23)12-17/h4-7,12-15H,8-11H2,1-3H3.
What are the key properties of 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde?
2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde has a molecular weight of 448.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 11190100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).