N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide

C22H25ClN4O3S2 — CID 41028499

IUPACN-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCCN1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C22H25ClN4O3S2/c1-2-32(29,30)20-6-4-3-5-17(20)21(28)24-9-10-26-11-13-27(14-12-26)22-25-18-8-7-16(23)15-19(18)31-22/h3-8,15H,2,9-14H2,1H3,(H,24,28)
InChIKeyTUKHWENOATVBDG-UHFFFAOYSA-N
MW493.05 g/mol
LogP3.30
Rot. Bonds7

About N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide (PubChem CID 41028499) has the molecular formula C22H25ClN4O3S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide
PubChem CID41028499
Molecular FormulaC22H25ClN4O3S2
Molecular Weight493.05 g/mol
Exact Mass492.11
IUPAC NameN-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)NCCN1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C22H25ClN4O3S2/c1-2-32(29,30)20-6-4-3-5-17(20)21(28)24-9-10-26-11-13-27(14-12-26)22-25-18-8-7-16(23)15-19(18)31-22/h3-8,15H,2,9-14H2,1H3,(H,24,28)
InChIKeyTUKHWENOATVBDG-UHFFFAOYSA-N
XLogP3.30
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide
CID 41028529
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxynaphthalene-2-carboxamide
CID 44896417
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethylbenzamide
CID 44896423
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,4-dimethoxybenzamide
CID 44896355
2-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041259
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
CID 44896399
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042647
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121042646
2-(benzenesulfonamido)-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121040780
2,5-dichloro-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896623
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
CID 121043515
2,5-dichloro-N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
CID 44896189

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide?
The IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide (CID 41028499) is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide.
What is the SMILES notation for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide?
The canonical SMILES for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccccc1C(=O)NCCN1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide?
The InChIKey is TUKHWENOATVBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S2/c1-2-32(29,30)20-6-4-3-5-17(20)21(28)24-9-10-26-11-13-27(14-12-26)22-25-18-8-7-16(23)15-19(18)31-22/h3-8,15H,2,9-14H2,1H3,(H,24,28).
What are the key properties of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide?
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide has a molecular weight of 493.05 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-ethylsulfonylbenzamide is sourced from PubChem (CID 41028499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).