N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide

C21H24ClN3O3S2 — CID 41045269

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)CC(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C21H24ClN3O3S2/c1-15-5-8-17(9-6-15)30(27,28)14-20(26)25(12-4-11-24(2)3)21-23-18-10-7-16(22)13-19(18)29-21/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyUICZNJMMBRWJFZ-UHFFFAOYSA-N
MW466.03 g/mol
LogP4.02
Rot. Bonds8

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide (PubChem CID 41045269) has the molecular formula C21H24ClN3O3S2 and a molecular weight of 466.03 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
PubChem CID41045269
Molecular FormulaC21H24ClN3O3S2
Molecular Weight466.03 g/mol
Exact Mass465.09
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)CC(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C21H24ClN3O3S2/c1-15-5-8-17(9-6-15)30(27,28)14-20(26)25(12-4-11-24(2)3)21-23-18-10-7-16(22)13-19(18)29-21/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyUICZNJMMBRWJFZ-UHFFFAOYSA-N
XLogP4.02
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]acetamide
CID 16823017
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 41045263
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928013
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 43985934
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide
CID 43962765
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41045219
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512171
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321105
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44931880
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44932188
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
CID 44929959
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41027156

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide (CID 41045269) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)CC(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide?
The InChIKey is UICZNJMMBRWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S2/c1-15-5-8-17(9-6-15)30(27,28)14-20(26)25(12-4-11-24(2)3)21-23-18-10-7-16(22)13-19(18)29-21/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide has a molecular weight of 466.03 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 41045269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).