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

C22H26ClF2N3O3S2 — CID 16823062

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl
InChIInChI=1S/C22H25F2N3O3S2.ClH/c1-15-5-7-17(8-6-15)32(29,30)12-9-20(28)27(11-4-10-26(2)3)22-25-21-18(24)13-16(23)14-19(21)31-22;/h5-8,13-14H,4,9-12H2,1-3H3;1H
InChIKeyFKFVUZNLCFILGW-UHFFFAOYSA-N
MW518.05 g/mol
LogP4.45
Rot. Bonds9

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (PubChem CID 16823062) has the molecular formula C22H26ClF2N3O3S2 and a molecular weight of 518.05 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
PubChem CID16823062
Molecular FormulaC22H26ClF2N3O3S2
Molecular Weight518.05 g/mol
Exact Mass517.11
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl
InChIInChI=1S/C22H25F2N3O3S2.ClH/c1-15-5-7-17(8-6-15)32(29,30)12-9-20(28)27(11-4-10-26(2)3)22-25-21-18(24)13-16(23)14-19(21)31-22;/h5-8,13-14H,4,9-12H2,1-3H3;1H
InChIKeyFKFVUZNLCFILGW-UHFFFAOYSA-N
XLogP4.45
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.05
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-methoxyphenyl)sulfonylpropanamide
CID 41323542
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928351
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928333
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41323527
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274185
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43999293
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44932501
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928033
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)propanamide
CID 43962802
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41046999
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41027156

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride (CID 16823062) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is Cc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)cc1.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
The InChIKey is FKFVUZNLCFILGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3S2.ClH/c1-15-5-7-17(8-6-15)32(29,30)12-9-20(28)27(11-4-10-26(2)3)22-25-21-18(24)13-16(23)14-19(21)31-22;/h5-8,13-14H,4,9-12H2,1-3H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride has a molecular weight of 518.05 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride is sourced from PubChem (CID 16823062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).