N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride

C23H29Cl2N3O3S2 — CID 44928636

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)CC)cc1)c1nc2c(C)c(Cl)ccc2s1.Cl
InChIInChI=1S/C23H28ClN3O3S2.ClH/c1-5-26(6-2)14-15-27(23-25-21-16(4)19(24)12-13-20(21)31-23)22(28)17-8-10-18(11-9-17)32(29,30)7-3;/h8-13H,5-7,14-15H2,1-4H3;1H
InChIKeyTYTWKABFRGSOCS-UHFFFAOYSA-N
MW530.54 g/mol
LogP5.46
Rot. Bonds9

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride (PubChem CID 44928636) has the molecular formula C23H29Cl2N3O3S2 and a molecular weight of 530.54 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride
PubChem CID44928636
Molecular FormulaC23H29Cl2N3O3S2
Molecular Weight530.54 g/mol
Exact Mass529.10
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)CC)cc1)c1nc2c(C)c(Cl)ccc2s1.Cl
InChIInChI=1S/C23H28ClN3O3S2.ClH/c1-5-26(6-2)14-15-27(23-25-21-16(4)19(24)12-13-20(21)31-23)22(28)17-8-10-18(11-9-17)32(29,30)7-3;/h8-13H,5-7,14-15H2,1-4H3;1H
InChIKeyTYTWKABFRGSOCS-UHFFFAOYSA-N
XLogP5.46
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41045691
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30712553
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-diethoxybenzamide
CID 43961115
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44929284
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 43962582
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44919521
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
CID 44926742
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44926764
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925768

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride (CID 44928636) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)CC)cc1)c1nc2c(C)c(Cl)ccc2s1.Cl.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is TYTWKABFRGSOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2.ClH/c1-5-26(6-2)14-15-27(23-25-21-16(4)19(24)12-13-20(21)31-23)22(28)17-8-10-18(11-9-17)32(29,30)7-3;/h8-13H,5-7,14-15H2,1-4H3;1H.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 530.54 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44928636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).