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

C23H27FN2O5S — CID 11282648

IUPAC1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)cc1F
InChIInChI=1S/C23H27FN2O5S/c1-15(2)31-22-8-6-18(32(4,29)30)14-20(22)23(28)26-11-9-25(10-12-26)17-5-7-19(16(3)27)21(24)13-17/h5-8,13-15H,9-12H2,1-4H3
InChIKeyUCCMPVKBYWPNEN-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.18
Rot. Bonds6

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

1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 11282648) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID11282648
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)cc1F
InChIInChI=1S/C23H27FN2O5S/c1-15(2)31-22-8-6-18(32(4,29)30)14-20(22)23(28)26-11-9-25(10-12-26)17-5-7-19(16(3)27)21(24)13-17/h5-8,13-15H,9-12H2,1-4H3
InChIKeyUCCMPVKBYWPNEN-UHFFFAOYSA-N
XLogP3.18
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]benzaldehyde
CID 11190100
2-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]propanal
CID 174500942
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
4-[4-(2-butan-2-yloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]benzonitrile
CID 69290137
1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone
CID 58673061
methyl 5-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]pyrazine-2-carboxylate
CID 141255612
(4-benzylpiperidin-1-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 59030460
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-(5-pyridin-4-ylsulfonyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 21100250
2-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperidin-4-yl]oxyphenyl]acetaldehyde
CID 87739797

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone (CID 11282648) is 1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C)CC2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is UCCMPVKBYWPNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-15(2)31-22-8-6-18(32(4,29)30)14-20(22)23(28)26-11-9-25(10-12-26)17-5-7-19(16(3)27)21(24)13-17/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 462.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 11282648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).