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

C21H25ClFN3O3S2 — CID 44928033

IUPACN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl
InChIInChI=1S/C21H24FN3O3S2.ClH/c1-15-4-7-17(8-5-15)30(27,28)13-10-20(26)25(12-11-24(2)3)21-23-18-9-6-16(22)14-19(18)29-21;/h4-9,14H,10-13H2,1-3H3;1H
InChIKeyLQANDRSSTFJHEV-UHFFFAOYSA-N
MW486.03 g/mol
LogP3.92
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (PubChem CID 44928033) has the molecular formula C21H25ClFN3O3S2 and a molecular weight of 486.03 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
PubChem CID44928033
Molecular FormulaC21H25ClFN3O3S2
Molecular Weight486.03 g/mol
Exact Mass485.10
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl
InChIInChI=1S/C21H24FN3O3S2.ClH/c1-15-4-7-17(8-5-15)30(27,28)13-10-20(26)25(12-11-24(2)3)21-23-18-9-6-16(22)14-19(18)29-21;/h4-9,14H,10-13H2,1-3H3;1H
InChIKeyLQANDRSSTFJHEV-UHFFFAOYSA-N
XLogP3.92
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.03
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 16808288
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928334
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44928098
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947307
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41045219
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274224
4-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585670
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823062
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44931967
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 18585934
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41027156
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 18585938

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (CID 44928033) is N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is Cc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3ccc(F)cc3s2)cc1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The InChIKey is LQANDRSSTFJHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S2.ClH/c1-15-4-7-17(8-5-15)30(27,28)13-10-20(26)25(12-11-24(2)3)21-23-18-9-6-16(22)14-19(18)29-21;/h4-9,14H,10-13H2,1-3H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride has a molecular weight of 486.03 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is sourced from PubChem (CID 44928033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).