6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one

C21H22ClN3O5S2 — CID 95086867

IUPAC6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1
InChIInChI=1S/C21H22ClN3O5S2/c1-14(30-16-5-3-4-15(22)12-16)20(26)24-8-10-25(11-9-24)32(28,29)17-6-7-18-19(13-17)31-21(27)23(18)2/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyBBDHEIWUXPBUDK-AWEZNQCLSA-N
MW496.01 g/mol
LogP2.55
Rot. Bonds5

About 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one

6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one (PubChem CID 95086867) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
PubChem CID95086867
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC Name6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1
InChIInChI=1S/C21H22ClN3O5S2/c1-14(30-16-5-3-4-15(22)12-16)20(26)24-8-10-25(11-9-24)32(28,29)17-6-7-18-19(13-17)31-21(27)23(18)2/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyBBDHEIWUXPBUDK-AWEZNQCLSA-N
XLogP2.55
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one with MolForge

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Related Compounds

(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
6-[4-[(2R)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 95086875
6-[4-[(2R)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 95089748
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
3-methyl-6-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 53112753
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067390
6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 95086861
(2S)-2-(3-chlorophenoxy)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 100532433
6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one
CID 53112737
(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one (CID 95086867) is 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one is C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1.
What is the InChIKey of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is BBDHEIWUXPBUDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-14(30-16-5-3-4-15(22)12-16)20(26)24-8-10-25(11-9-24)32(28,29)17-6-7-18-19(13-17)31-21(27)23(18)2/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one?
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 496.01 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 95086867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).