[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

C23H23F3N2O5S — CID 123735218

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H23F3N2O5S/c24-23(25,26)16-3-1-15(2-4-16)18-14-19(18)22(29)27-7-9-28(10-8-27)34(30,31)17-5-6-20-21(13-17)33-12-11-32-20/h1-6,13,18-19H,7-12,14H2
InChIKeyBCQCFGVPDITADT-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.11
Rot. Bonds4

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 123735218) has the molecular formula C23H23F3N2O5S and a molecular weight of 496.51 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID123735218
Molecular FormulaC23H23F3N2O5S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H23F3N2O5S/c24-23(25,26)16-3-1-15(2-4-16)18-14-19(18)22(29)27-7-9-28(10-8-27)34(30,31)17-5-6-20-21(13-17)33-12-11-32-20/h1-6,13,18-19H,7-12,14H2
InChIKeyBCQCFGVPDITADT-UHFFFAOYSA-N
XLogP3.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 123735218) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is BCQCFGVPDITADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O5S/c24-23(25,26)16-3-1-15(2-4-16)18-14-19(18)22(29)27-7-9-28(10-8-27)34(30,31)17-5-6-20-21(13-17)33-12-11-32-20/h1-6,13,18-19H,7-12,14H2.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 496.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 123735218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).