N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride

C23H28ClF2N3O3S2 — CID 44928351

IUPACN-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(C)cc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C23H27F2N3O3S2.ClH/c1-4-27(5-2)11-12-28(23-26-22-19(25)14-17(24)15-20(22)32-23)21(29)10-13-33(30,31)18-8-6-16(3)7-9-18;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H
InChIKeyMOEAGVCZPKNVJH-UHFFFAOYSA-N
MW532.08 g/mol
LogP4.84
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (PubChem CID 44928351) has the molecular formula C23H28ClF2N3O3S2 and a molecular weight of 532.08 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
PubChem CID44928351
Molecular FormulaC23H28ClF2N3O3S2
Molecular Weight532.08 g/mol
Exact Mass531.12
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(C)cc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C23H27F2N3O3S2.ClH/c1-4-27(5-2)11-12-28(23-26-22-19(25)14-17(24)15-20(22)32-23)21(29)10-13-33(30,31)18-8-6-16(3)7-9-18;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H
InChIKeyMOEAGVCZPKNVJH-UHFFFAOYSA-N
XLogP4.84
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.08
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide
CID 43962802
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928334
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823062
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823032
N-[2-(diethylamino)ethyl]-3-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44946566
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999293
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928333
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929268
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323527
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44928453
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928487
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323542

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (CID 44928351) is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(C)cc1)c1nc2c(F)cc(F)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The InChIKey is MOEAGVCZPKNVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3S2.ClH/c1-4-27(5-2)11-12-28(23-26-22-19(25)14-17(24)15-20(22)32-23)21(29)10-13-33(30,31)18-8-6-16(3)7-9-18;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride has a molecular weight of 532.08 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is sourced from PubChem (CID 44928351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).