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

C22H25ClN4O3S2 — CID 43981199

IUPACN-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1
InChIInChI=1S/C22H25ClN4O3S2/c1-2-32(29,30)17-8-6-16(7-9-17)21(28)24-10-11-26-12-14-27(15-13-26)22-25-20-18(23)4-3-5-19(20)31-22/h3-9H,2,10-15H2,1H3,(H,24,28)
InChIKeyTYSKNZRRSWPFDV-UHFFFAOYSA-N
MW493.05 g/mol
LogP3.30
Rot. Bonds7

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

N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide (PubChem CID 43981199) has the molecular formula C22H25ClN4O3S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
PubChem CID43981199
Molecular FormulaC22H25ClN4O3S2
Molecular Weight493.05 g/mol
Exact Mass492.11
IUPAC NameN-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1
InChIInChI=1S/C22H25ClN4O3S2/c1-2-32(29,30)17-8-6-16(7-9-17)21(28)24-10-11-26-12-14-27(15-13-26)22-25-20-18(23)4-3-5-19(20)31-22/h3-9H,2,10-15H2,1H3,(H,24,28)
InChIKeyTYSKNZRRSWPFDV-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]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989903
N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
CID 43981200
3-chloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896845
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44896851
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045133
2,4-dichloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896857
N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044278
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045137
N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44989891
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
CID 121041011
4-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898843
N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045552

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide?
The IUPAC name of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide (CID 43981199) is N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide?
The canonical SMILES for N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide?
The InChIKey is TYSKNZRRSWPFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S2/c1-2-32(29,30)17-8-6-16(7-9-17)21(28)24-10-11-26-12-14-27(15-13-26)22-25-20-18(23)4-3-5-19(20)31-22/h3-9H,2,10-15H2,1H3,(H,24,28).
What are the key properties of N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide?
N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-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-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide is sourced from PubChem (CID 43981199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).