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

C21H24ClN3O4S2 — CID 18586133

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cc1
InChIInChI=1S/C21H24ClN3O4S2/c1-14-5-10-17(22)20-19(14)23-21(30-20)25(12-11-24(2)3)18(26)13-31(27,28)16-8-6-15(29-4)7-9-16/h5-10H,11-13H2,1-4H3
InChIKeyXCLHUXQDVNCVOZ-UHFFFAOYSA-N
MW482.03 g/mol
LogP3.64
Rot. Bonds8

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide (PubChem CID 18586133) has the molecular formula C21H24ClN3O4S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
PubChem CID18586133
Molecular FormulaC21H24ClN3O4S2
Molecular Weight482.03 g/mol
Exact Mass481.09
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cc1
InChIInChI=1S/C21H24ClN3O4S2/c1-14-5-10-17(22)20-19(14)23-21(30-20)25(12-11-24(2)3)18(26)13-31(27,28)16-8-6-15(29-4)7-9-16/h5-10H,11-13H2,1-4H3
InChIKeyXCLHUXQDVNCVOZ-UHFFFAOYSA-N
XLogP3.64
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586223
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 41046863
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide chloride
CID 53352903
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8718747
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41322234
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321170
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932383
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)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319240
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 43968196
2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928522

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-methoxyphenyl)sulfonylacetamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide (CID 18586133) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide is COc1ccc(S(=O)(=O)CC(=O)N(CCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cc1.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide?
The InChIKey is XCLHUXQDVNCVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S2/c1-14-5-10-17(22)20-19(14)23-21(30-20)25(12-11-24(2)3)18(26)13-31(27,28)16-8-6-15(29-4)7-9-16/h5-10H,11-13H2,1-4H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide has a molecular weight of 482.03 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxyphenyl)sulfonylacetamide is sourced from PubChem (CID 18586133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).