(2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

C16H18N2O5S — CID 23104900

IUPAC(2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2c(O)ccc3cc(O)ccc23)CC1
InChIInChI=1S/C16H18N2O5S/c1-24(22,23)18-8-6-17(7-9-18)16(21)15-13-4-3-12(19)10-11(13)2-5-14(15)20/h2-5,10,19-20H,6-9H2,1H3
InChIKeyCTFOLHVSFJCHKO-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.97
Rot. Bonds2

About (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

(2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 23104900) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID23104900
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2c(O)ccc3cc(O)ccc23)CC1
InChIInChI=1S/C16H18N2O5S/c1-24(22,23)18-8-6-17(7-9-18)16(21)15-13-4-3-12(19)10-11(13)2-5-14(15)20/h2-5,10,19-20H,6-9H2,1H3
InChIKeyCTFOLHVSFJCHKO-UHFFFAOYSA-N
XLogP0.97
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 23104900) is (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2c(O)ccc3cc(O)ccc23)CC1.
What is the InChIKey of (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is CTFOLHVSFJCHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-24(22,23)18-8-6-17(7-9-18)16(21)15-13-4-3-12(19)10-11(13)2-5-14(15)20/h2-5,10,19-20H,6-9H2,1H3.
What are the key properties of (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 350.40 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dihydroxynaphthalen-1-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 23104900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).