N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide

C17H14F2N2O3S2 — CID 7544182

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C17H14F2N2O3S2/c1-10-2-4-12(5-3-10)26(23,24)7-6-15(22)20-17-21-16-13(19)8-11(18)9-14(16)25-17/h2-5,8-9H,6-7H2,1H3,(H,20,21,22)
InChIKeyJWRGRVQDSNYMJR-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.69
Rot. Bonds5

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 7544182) has the molecular formula C17H14F2N2O3S2 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID7544182
Molecular FormulaC17H14F2N2O3S2
Molecular Weight396.44 g/mol
Exact Mass396.04
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C17H14F2N2O3S2/c1-10-2-4-12(5-3-10)26(23,24)7-6-15(22)20-17-21-16-13(19)8-11(18)9-14(16)25-17/h2-5,8-9H,6-7H2,1H3,(H,20,21,22)
InChIKeyJWRGRVQDSNYMJR-UHFFFAOYSA-N
XLogP3.69
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524891
3-(4-methylphenyl)sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 16805736
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254392
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928334
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41233025
N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 7544064
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-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 16823062
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615141
2-(4-chlorophenyl)sulfonyl-N'-(4,6-difluoro-1,3-benzothiazol-2-yl)acetohydrazide
CID 43953398
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 41151739
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 17421640

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide (CID 7544182) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc3c(F)cc(F)cc3s2)cc1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is JWRGRVQDSNYMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3S2/c1-10-2-4-12(5-3-10)26(23,24)7-6-15(22)20-17-21-16-13(19)8-11(18)9-14(16)25-17/h2-5,8-9H,6-7H2,1H3,(H,20,21,22).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 396.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 7544182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).