N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide

C18H17F2N3O3S2 — CID 24549977

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O3S2/c1-23(11-17-22-15-4-2-3-5-16(15)27-17)18(24)8-9-21-28(25,26)12-6-7-13(19)14(20)10-12/h2-7,10,21H,8-9,11H2,1H3
InChIKeyFJFAOWFLYKBMMW-UHFFFAOYSA-N
MW425.48 g/mol
LogP2.90
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide

N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide (PubChem CID 24549977) has the molecular formula C18H17F2N3O3S2 and a molecular weight of 425.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
PubChem CID24549977
Molecular FormulaC18H17F2N3O3S2
Molecular Weight425.48 g/mol
Exact Mass425.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O3S2/c1-23(11-17-22-15-4-2-3-5-16(15)27-17)18(24)8-9-21-28(25,26)12-6-7-13(19)14(20)10-12/h2-7,10,21H,8-9,11H2,1H3
InChIKeyFJFAOWFLYKBMMW-UHFFFAOYSA-N
XLogP2.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3-[(4-tert-butylphenyl)sulfonylamino]-N-methylpropanamide
CID 24549974
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24549976
N-[(3-chlorophenyl)methyl]-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 55348829
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
CID 31734194
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 33147743
N-[(3,4-difluorophenyl)methyl]-3-[(3,4-dimethylphenyl)sulfonylamino]-N-methylpropanamide
CID 55557770
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
N-[3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 9372601
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745
N-[(4-chlorophenyl)methyl]-N-methyl-3-(naphthalen-2-ylsulfonylamino)propanamide
CID 26594048
3-[(3,4-difluorophenyl)sulfonylamino]-N-quinolin-2-ylpropanamide
CID 55376371

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide (CID 24549977) is N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide is CN(Cc1nc2ccccc2s1)C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide?
The InChIKey is FJFAOWFLYKBMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3S2/c1-23(11-17-22-15-4-2-3-5-16(15)27-17)18(24)8-9-21-28(25,26)12-6-7-13(19)14(20)10-12/h2-7,10,21H,8-9,11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide has a molecular weight of 425.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide is sourced from PubChem (CID 24549977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).