(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C21H23N3O4S2 — CID 41028536

IUPAC(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3c(OC)cccc3s2)CC1
InChIInChI=1S/C21H23N3O4S2/c1-3-30(26,27)18-10-5-4-7-15(18)20(25)23-11-13-24(14-12-23)21-22-19-16(28-2)8-6-9-17(19)29-21/h4-10H,3,11-14H2,1-2H3
InChIKeyZZKUFNQRTWKHBK-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.06
Rot. Bonds5

About (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41028536) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID41028536
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3c(OC)cccc3s2)CC1
InChIInChI=1S/C21H23N3O4S2/c1-3-30(26,27)18-10-5-4-7-15(18)20(25)23-11-13-24(14-12-23)21-22-19-16(28-2)8-6-9-17(19)29-21/h4-10H,3,11-14H2,1-2H3
InChIKeyZZKUFNQRTWKHBK-UHFFFAOYSA-N
XLogP3.06
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-ethylsulfanylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7578587
[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylsulfonylphenyl)methanone
CID 41028543
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41116243
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 18585773
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 172903478
N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981833
cyclopropyl-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539384
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 41116108
N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116133

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41028536) is (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3c(OC)cccc3s2)CC1.
What is the InChIKey of (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is ZZKUFNQRTWKHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-3-30(26,27)18-10-5-4-7-15(18)20(25)23-11-13-24(14-12-23)21-22-19-16(28-2)8-6-9-17(19)29-21/h4-10H,3,11-14H2,1-2H3.
What are the key properties of (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 445.57 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfonylphenyl)-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41028536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).