(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone

C23H27FN2O6S2 — CID 69291839

IUPAC(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC3CCC3)CC2)c(F)c1
InChIInChI=1S/C23H27FN2O6S2/c1-33(28,29)17-7-9-22(32-16-4-3-5-16)19(14-17)23(27)26-12-10-25(11-13-26)21-8-6-18(15-20(21)24)34(2,30)31/h6-9,14-16H,3-5,10-13H2,1-2H3
InChIKeyVQOFZEFDQNVMQS-UHFFFAOYSA-N
MW510.61 g/mol
LogP2.53
Rot. Bonds6

About (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone

(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone (PubChem CID 69291839) has the molecular formula C23H27FN2O6S2 and a molecular weight of 510.61 g/mol. Its IUPAC name is (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
PubChem CID69291839
Molecular FormulaC23H27FN2O6S2
Molecular Weight510.61 g/mol
Exact Mass510.13
IUPAC Name(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC3CCC3)CC2)c(F)c1
InChIInChI=1S/C23H27FN2O6S2/c1-33(28,29)17-7-9-22(32-16-4-3-5-16)19(14-17)23(27)26-12-10-25(11-13-26)21-8-6-18(15-20(21)24)34(2,30)31/h6-9,14-16H,3-5,10-13H2,1-2H3
InChIKeyVQOFZEFDQNVMQS-UHFFFAOYSA-N
XLogP2.53
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
4-[4-(2-cyclopentyloxy-5-cyclopropylsulfonylbenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 69292837
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
(2-cyclopentyloxy-5-methylsulfonylphenyl)-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone
CID 69289190
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
3-[4-(2-fluoro-4-methylsulfonylphenyl)piperazine-1-carbonyl]-N-methyl-4-(2-methylpropoxy)benzenesulfonamide
CID 69290131
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[(1-methylcyclopropyl)methoxy]-5-methylsulfonylphenyl]methanone
CID 141447773
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
1-[3-fluoro-4-[4-[2-(2-methoxyethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 69292739
[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91083137
2-[4-(2-cyclohexyloxy-5-methylsulfonylbenzoyl)piperazin-1-yl]-1,3-thiazole-5-carbonitrile
CID 21100209
(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone
CID 4545352

Frequently Asked Questions

What is the IUPAC name of (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone (CID 69291839) is (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC3CCC3)CC2)c(F)c1.
What is the InChIKey of (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The InChIKey is VQOFZEFDQNVMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6S2/c1-33(28,29)17-7-9-22(32-16-4-3-5-16)19(14-17)23(27)26-12-10-25(11-13-26)21-8-6-18(15-20(21)24)34(2,30)31/h6-9,14-16H,3-5,10-13H2,1-2H3.
What are the key properties of (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
(2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone has a molecular weight of 510.61 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclobutyloxy-5-methylsulfonylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 69291839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).