6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one

C19H18FN3O5S2 — CID 53112693

IUPAC6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
SMILESO=C(COc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C19H18FN3O5S2/c20-13-1-3-14(4-2-13)28-12-18(24)22-7-9-23(10-8-22)30(26,27)15-5-6-16-17(11-15)29-19(25)21-16/h1-6,11H,7-10,12H2,(H,21,25)
InChIKeyIKLKVCJTUQARBB-UHFFFAOYSA-N
MW451.50 g/mol
LogP1.64
Rot. Bonds5

About 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one

6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (PubChem CID 53112693) has the molecular formula C19H18FN3O5S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
PubChem CID53112693
Molecular FormulaC19H18FN3O5S2
Molecular Weight451.50 g/mol
Exact Mass451.07
IUPAC Name6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
SMILESO=C(COc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C19H18FN3O5S2/c20-13-1-3-14(4-2-13)28-12-18(24)22-7-9-23(10-8-22)30(26,27)15-5-6-16-17(11-15)29-19(25)21-16/h1-6,11H,7-10,12H2,(H,21,25)
InChIKeyIKLKVCJTUQARBB-UHFFFAOYSA-N
XLogP1.64
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 45374724
6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 95086861
2-(4-fluorophenoxy)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 7750224
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 27125800
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
6-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 53112690
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 2664078

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one (CID 53112693) is 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is O=C(COc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1.
What is the InChIKey of 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
The InChIKey is IKLKVCJTUQARBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S2/c20-13-1-3-14(4-2-13)28-12-18(24)22-7-9-23(10-8-22)30(26,27)15-5-6-16-17(11-15)29-19(25)21-16/h1-6,11H,7-10,12H2,(H,21,25).
What are the key properties of 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one?
6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one has a molecular weight of 451.50 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 53112693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).