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

C23H27FN2O6S2 — CID 44580514

IUPAC[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)c(F)c1
InChIInChI=1S/C23H27FN2O6S2/c1-33(28,29)17-6-8-22(32-15-16-3-4-16)19(13-17)23(27)26-11-9-25(10-12-26)21-7-5-18(14-20(21)24)34(2,30)31/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3
InChIKeyDXQWUWTWIWAQPL-UHFFFAOYSA-N
MW510.61 g/mol
LogP2.38
Rot. Bonds7

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

[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone (PubChem CID 44580514) has the molecular formula C23H27FN2O6S2 and a molecular weight of 510.61 g/mol. Its IUPAC name is [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
PubChem CID44580514
Molecular FormulaC23H27FN2O6S2
Molecular Weight510.61 g/mol
Exact Mass510.13
IUPAC Name[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)c(F)c1
InChIInChI=1S/C23H27FN2O6S2/c1-33(28,29)17-6-8-22(32-15-16-3-4-16)19(13-17)23(27)26-11-9-25(10-12-26)21-7-5-18(14-20(21)24)34(2,30)31/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3
InChIKeyDXQWUWTWIWAQPL-UHFFFAOYSA-N
XLogP2.38
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone (CID 44580514) is [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OCC3CC3)CC2)c(F)c1.
What is the InChIKey of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
The InChIKey is DXQWUWTWIWAQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6S2/c1-33(28,29)17-6-8-22(32-15-16-3-4-16)19(13-17)23(27)26-11-9-25(10-12-26)21-7-5-18(14-20(21)24)34(2,30)31/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3.
What are the key properties of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone?
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone has a molecular weight of 510.61 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 44580514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).