N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride

C24H32ClN3O3S2 — CID 44927927

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc(S(=O)(=O)CC)c3)sc2c1.Cl
InChIInChI=1S/C24H31N3O3S2.ClH/c1-5-18-12-13-21-22(16-18)31-24(25-21)27(15-14-26(6-2)7-3)23(28)19-10-9-11-20(17-19)32(29,30)8-4;/h9-13,16-17H,5-8,14-15H2,1-4H3;1H
InChIKeyQFIABOFUJNAVLN-UHFFFAOYSA-N
MW510.13 g/mol
LogP5.06
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (PubChem CID 44927927) has the molecular formula C24H32ClN3O3S2 and a molecular weight of 510.13 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
PubChem CID44927927
Molecular FormulaC24H32ClN3O3S2
Molecular Weight510.13 g/mol
Exact Mass509.16
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc(S(=O)(=O)CC)c3)sc2c1.Cl
InChIInChI=1S/C24H31N3O3S2.ClH/c1-5-18-12-13-21-22(16-18)31-24(25-21)27(15-14-26(6-2)7-3)23(28)19-10-9-11-20(17-19)32(29,30)8-4;/h9-13,16-17H,5-8,14-15H2,1-4H3;1H
InChIKeyQFIABOFUJNAVLN-UHFFFAOYSA-N
XLogP5.06
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.13
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide
CID 41044817
3-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925645
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 44925651
N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41345306
4-benzoyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43959567
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928595
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44927930
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925644
N-[2-(diethylamino)ethyl]-3-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928122
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide;hydrochloride
CID 44925718
N-[2-(diethylamino)ethyl]-4-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927961
N-[2-(dimethylamino)ethyl]-3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045030

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (CID 44927927) is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc(S(=O)(=O)CC)c3)sc2c1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is QFIABOFUJNAVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2.ClH/c1-5-18-12-13-21-22(16-18)31-24(25-21)27(15-14-26(6-2)7-3)23(28)19-10-9-11-20(17-19)32(29,30)8-4;/h9-13,16-17H,5-8,14-15H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 510.13 g/mol, XLogP of 5.06, 10 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-(6-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44927927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).