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

C24H29FN2O5S — CID 174500942

IUPAC2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)C=O)c(F)c2)CC1
InChIInChI=1S/C24H29FN2O5S/c1-16(2)32-23-8-6-19(33(4,30)31)14-21(23)24(29)27-11-9-26(10-12-27)18-5-7-20(17(3)15-28)22(25)13-18/h5-8,13-17H,9-12H2,1-4H3
InChIKeyUOSQFMICYDWXQC-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.28
Rot. Bonds7

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

2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal (PubChem CID 174500942) has the molecular formula C24H29FN2O5S and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal
PubChem CID174500942
Molecular FormulaC24H29FN2O5S
Molecular Weight476.57 g/mol
Exact Mass476.18
IUPAC Name2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)C=O)c(F)c2)CC1
InChIInChI=1S/C24H29FN2O5S/c1-16(2)32-23-8-6-19(33(4,30)31)14-21(23)24(29)27-11-9-26(10-12-27)18-5-7-20(17(3)15-28)22(25)13-18/h5-8,13-17H,9-12H2,1-4H3
InChIKeyUOSQFMICYDWXQC-UHFFFAOYSA-N
XLogP3.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.28
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

2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
CID 11190100
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648
2,6-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 141255629
[4-[3-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 87668531
3,5-difluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzonitrile
CID 69290553
[4-(2,3-dihydro-1,2-benzothiazol-5-yl)piperazin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 176947675
2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde
CID 87739797
4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
CID 69290137
methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 141255612
(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 70951698
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 59030460
2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 59822719

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal?
The IUPAC name of 2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal (CID 174500942) is 2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal.
What is the SMILES notation for 2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal?
The canonical SMILES for 2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(C)C=O)c(F)c2)CC1.
What is the InChIKey of 2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal?
The InChIKey is UOSQFMICYDWXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5S/c1-16(2)32-23-8-6-19(33(4,30)31)14-21(23)24(29)27-11-9-26(10-12-27)18-5-7-20(17(3)15-28)22(25)13-18/h5-8,13-17H,9-12H2,1-4H3.
What are the key properties of 2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal?
2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal has a molecular weight of 476.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal is sourced from PubChem (CID 174500942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).