(2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol

C19H26F2N2O4S — CID 97096173

IUPAC(2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol
SMILESCC[C@H](CO)N1CCN(S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1
InChIInChI=1S/C19H26F2N2O4S/c1-2-16(13-24)22-7-9-23(10-8-22)28(25,26)18-6-4-14-11-17(27-19(20)21)5-3-15(14)12-18/h3,5,11-12,16,19,24H,2,4,6-10,13H2,1H3/t16-/m1/s1
InChIKeyYDIYGAQKHUMUOA-MRXNPFEDSA-N
MW416.49 g/mol
LogP2.29
Rot. Bonds7

About (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol

(2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol (PubChem CID 97096173) has the molecular formula C19H26F2N2O4S and a molecular weight of 416.49 g/mol. Its IUPAC name is (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol
PubChem CID97096173
Molecular FormulaC19H26F2N2O4S
Molecular Weight416.49 g/mol
Exact Mass416.16
IUPAC Name(2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol
SMILESCC[C@H](CO)N1CCN(S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1
InChIInChI=1S/C19H26F2N2O4S/c1-2-16(13-24)22-7-9-23(10-8-22)28(25,26)18-6-4-14-11-17(27-19(20)21)5-3-15(14)12-18/h3,5,11-12,16,19,24H,2,4,6-10,13H2,1H3/t16-/m1/s1
InChIKeyYDIYGAQKHUMUOA-MRXNPFEDSA-N
XLogP2.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol?
The IUPAC name of (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol (CID 97096173) is (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol.
What is the SMILES notation for (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol?
The canonical SMILES for (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol is CC[C@H](CO)N1CCN(S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1.
What is the InChIKey of (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol?
The InChIKey is YDIYGAQKHUMUOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26F2N2O4S/c1-2-16(13-24)22-7-9-23(10-8-22)28(25,26)18-6-4-14-11-17(27-19(20)21)5-3-15(14)12-18/h3,5,11-12,16,19,24H,2,4,6-10,13H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol?
(2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol has a molecular weight of 416.49 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[6-(difluoromethoxy)-3,4-dihydronaphthalen-2-yl]sulfonyl]piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 97096173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).