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

C22H25ClFN3O3S2 — CID 41046863

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide
SMILESCCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(F)cc1)c1nc2c(C)ccc(Cl)c2s1
InChIInChI=1S/C22H25ClFN3O3S2/c1-4-26(5-2)12-13-27(22-25-20-15(3)6-11-18(23)21(20)31-22)19(28)14-32(29,30)17-9-7-16(24)8-10-17/h6-11H,4-5,12-14H2,1-3H3
InChIKeyRXSZJHCSQRLGQH-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.55
Rot. Bonds9

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide (PubChem CID 41046863) has the molecular formula C22H25ClFN3O3S2 and a molecular weight of 498.05 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide
PubChem CID41046863
Molecular FormulaC22H25ClFN3O3S2
Molecular Weight498.05 g/mol
Exact Mass497.10
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide
SMILESCCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(F)cc1)c1nc2c(C)ccc(Cl)c2s1
InChIInChI=1S/C22H25ClFN3O3S2/c1-4-26(5-2)12-13-27(22-25-20-15(3)6-11-18(23)21(20)31-22)19(28)14-32(29,30)17-9-7-16(24)8-10-17/h6-11H,4-5,12-14H2,1-3H3
InChIKeyRXSZJHCSQRLGQH-UHFFFAOYSA-N
XLogP4.55
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.55
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-(diethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 44938426
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 44992170
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44928453
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928537
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
CID 18586133
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 43962472
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928209
2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928522
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonylacetamide;hydrochloride
CID 44928175
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 43962680
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methylphenoxy)acetamide
CID 43961417

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide (CID 41046863) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide is CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(F)cc1)c1nc2c(C)ccc(Cl)c2s1.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide?
The InChIKey is RXSZJHCSQRLGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3S2/c1-4-26(5-2)12-13-27(22-25-20-15(3)6-11-18(23)21(20)31-22)19(28)14-32(29,30)17-9-7-16(24)8-10-17/h6-11H,4-5,12-14H2,1-3H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide has a molecular weight of 498.05 g/mol, XLogP of 4.55, 9 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-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfonylacetamide is sourced from PubChem (CID 41046863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).