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

C24H32ClN3O3S2 — CID 44928595

IUPACN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(S(=O)(=O)CC)c1)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C24H31N3O3S2.ClH/c1-6-26(7-2)14-15-27(24-25-22-18(5)17(4)12-13-21(22)31-24)23(28)19-10-9-11-20(16-19)32(29,30)8-3;/h9-13,16H,6-8,14-15H2,1-5H3;1H
InChIKeyGXTSCJIAUGWZLP-UHFFFAOYSA-N
MW510.13 g/mol
LogP5.12
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (PubChem CID 44928595) has the molecular formula C24H32ClN3O3S2 and a molecular weight of 510.13 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
PubChem CID44928595
Molecular FormulaC24H32ClN3O3S2
Molecular Weight510.13 g/mol
Exact Mass509.16
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cccc(S(=O)(=O)CC)c1)c1nc2c(C)c(C)ccc2s1.Cl
InChIInChI=1S/C24H31N3O3S2.ClH/c1-6-26(7-2)14-15-27(24-25-22-18(5)17(4)12-13-21(22)31-24)23(28)19-10-9-11-20(16-19)32(29,30)8-3;/h9-13,16H,6-8,14-15H2,1-5H3;1H
InChIKeyGXTSCJIAUGWZLP-UHFFFAOYSA-N
XLogP5.12
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.13
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 18577366
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583478
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44926764
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 41346234
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44926734
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide
CID 41044817
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 41046439
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44927927
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-ethylsulfonylbenzamide;hydrochloride
CID 44928636
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methoxybenzamide;hydrochloride
CID 44926742
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 18563957
N-[2-(diethylamino)ethyl]-3,4-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946931

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (CID 44928595) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc(S(=O)(=O)CC)c1)c1nc2c(C)c(C)ccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is GXTSCJIAUGWZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2.ClH/c1-6-26(7-2)14-15-27(24-25-22-18(5)17(4)12-13-21(22)31-24)23(28)19-10-9-11-20(16-19)32(29,30)8-3;/h9-13,16H,6-8,14-15H2,1-5H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 510.13 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44928595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).