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

C21H25Cl2N3O3S2 — CID 44928537

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cc1.Cl
InChIInChI=1S/C21H24ClN3O3S2.ClH/c1-14-5-8-16(9-6-14)30(27,28)13-18(26)25(12-11-24(3)4)21-23-19-15(2)7-10-17(22)20(19)29-21;/h5-10H,11-13H2,1-4H3;1H
InChIKeyQUWCOVFKKIUEPZ-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.36
Rot. Bonds7

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride (PubChem CID 44928537) has the molecular formula C21H25Cl2N3O3S2 and a molecular weight of 502.49 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
PubChem CID44928537
Molecular FormulaC21H25Cl2N3O3S2
Molecular Weight502.49 g/mol
Exact Mass501.07
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cc1.Cl
InChIInChI=1S/C21H24ClN3O3S2.ClH/c1-14-5-8-16(9-6-14)30(27,28)13-18(26)25(12-11-24(3)4)21-23-19-15(2)7-10-17(22)20(19)29-21;/h5-10H,11-13H2,1-4H3;1H
InChIKeyQUWCOVFKKIUEPZ-UHFFFAOYSA-N
XLogP4.36
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
CID 18586133
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928130
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 41046863
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44932188
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide chloride
CID 53352903
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928333
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 41045834
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride
CID 44928540
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138449
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 44938426
2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 18577306
2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41046369

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride (CID 44928537) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride is Cc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cc1.Cl.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The InChIKey is QUWCOVFKKIUEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S2.ClH/c1-14-5-8-16(9-6-14)30(27,28)13-18(26)25(12-11-24(3)4)21-23-19-15(2)7-10-17(22)20(19)29-21;/h5-10H,11-13H2,1-4H3;1H.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride has a molecular weight of 502.49 g/mol, XLogP of 4.36, 7 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-(4-methylphenyl)sulfonylacetamide;hydrochloride is sourced from PubChem (CID 44928537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).