N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride

C24H31ClFN3O3S2 — CID 44928453

IUPACN-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(F)cc1)c1nc2c(C)ccc(C)c2s1.Cl
InChIInChI=1S/C24H30FN3O3S2.ClH/c1-5-27(6-2)14-15-28(24-26-22-17(3)7-8-18(4)23(22)32-24)21(29)13-16-33(30,31)20-11-9-19(25)10-12-20;/h7-12H,5-6,13-16H2,1-4H3;1H
InChIKeySFKMKSCOGGFJNA-UHFFFAOYSA-N
MW528.12 g/mol
LogP5.01
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride (PubChem CID 44928453) has the molecular formula C24H31ClFN3O3S2 and a molecular weight of 528.12 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
PubChem CID44928453
Molecular FormulaC24H31ClFN3O3S2
Molecular Weight528.12 g/mol
Exact Mass527.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(F)cc1)c1nc2c(C)ccc(C)c2s1.Cl
InChIInChI=1S/C24H30FN3O3S2.ClH/c1-5-27(6-2)14-15-28(24-26-22-17(3)7-8-18(4)23(22)32-24)21(29)13-16-33(30,31)20-11-9-19(25)10-12-20;/h7-12H,5-6,13-16H2,1-4H3;1H
InChIKeySFKMKSCOGGFJNA-UHFFFAOYSA-N
XLogP5.01
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.12
LogP ≤ 55.01
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)sulfonylacetamide
CID 41046863
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928351
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586223
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928487
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 18563957
N-[2-(diethylamino)ethyl]-3-(4-methylphenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44946566
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide
CID 43962802
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929268
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823032
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928489
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 44992170

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride (CID 44928453) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride is CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccc(F)cc1)c1nc2c(C)ccc(C)c2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride?
The InChIKey is SFKMKSCOGGFJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S2.ClH/c1-5-27(6-2)14-15-28(24-26-22-17(3)7-8-18(4)23(22)32-24)21(29)13-16-33(30,31)20-11-9-19(25)10-12-20;/h7-12H,5-6,13-16H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride has a molecular weight of 528.12 g/mol, XLogP of 5.01, 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-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride is sourced from PubChem (CID 44928453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).