N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride

C20H23Cl2N3O3S2 — CID 44928540

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride
SMILESCc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc12.Cl
InChIInChI=1S/C20H22ClN3O3S2.ClH/c1-13-9-10-15(21)18-17(13)22-20(28-18)24(12-11-23(2)3)19(25)14-7-5-6-8-16(14)29(4,26)27;/h5-10H,11-12H2,1-4H3;1H
InChIKeyBEVMEKWZCVWHCA-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.29
Rot. Bonds6

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride (PubChem CID 44928540) has the molecular formula C20H23Cl2N3O3S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride
PubChem CID44928540
Molecular FormulaC20H23Cl2N3O3S2
Molecular Weight488.46 g/mol
Exact Mass487.06
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride
SMILESCc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc12.Cl
InChIInChI=1S/C20H22ClN3O3S2.ClH/c1-13-9-10-15(21)18-17(13)22-20(28-18)24(12-11-23(2)3)19(25)14-7-5-6-8-16(14)29(4,26)27;/h5-10H,11-12H2,1-4H3;1H
InChIKeyBEVMEKWZCVWHCA-UHFFFAOYSA-N
XLogP4.29
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride
CID 44928441
methyl 2-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate
CID 43964945
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046065
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946789
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfanylbenzamide;hydrochloride
CID 18577361
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide
CID 43962456
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide
CID 43964735
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928537
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44928449
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046342
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046769

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride (CID 44928540) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride is Cc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccccc3S(C)(=O)=O)nc12.Cl.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride?
The InChIKey is BEVMEKWZCVWHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2.ClH/c1-13-9-10-15(21)18-17(13)22-20(28-18)24(12-11-23(2)3)19(25)14-7-5-6-8-16(14)29(4,26)27;/h5-10H,11-12H2,1-4H3;1H.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride has a molecular weight of 488.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44928540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).