N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide

C18H20FN3O4S2 — CID 17192248

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)nc2C1
InChIInChI=1S/C18H20FN3O4S2/c1-18(2)9-13-16(14(23)10-18)27-17(21-13)22-15(24)7-8-20-28(25,26)12-5-3-11(19)4-6-12/h3-6,20H,7-10H2,1-2H3,(H,21,22,24)
InChIKeyASAOKVHWUXIPSJ-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.74
Rot. Bonds6

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide (PubChem CID 17192248) has the molecular formula C18H20FN3O4S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
PubChem CID17192248
Molecular FormulaC18H20FN3O4S2
Molecular Weight425.51 g/mol
Exact Mass425.09
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)nc2C1
InChIInChI=1S/C18H20FN3O4S2/c1-18(2)9-13-16(14(23)10-18)27-17(21-13)22-15(24)7-8-20-28(25,26)12-5-3-11(19)4-6-12/h3-6,20H,7-10H2,1-2H3,(H,21,22,24)
InChIKeyASAOKVHWUXIPSJ-UHFFFAOYSA-N
XLogP2.74
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145751
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 889800
3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 120607950
2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 41107534
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4163956
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24647554
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 3206740
3-[(4-fluorophenyl)sulfonylamino]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 17192257
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 24564334
4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide
CID 60511619
3-(benzimidazol-1-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
CID 60573642
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587211

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide (CID 17192248) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide is CC1(C)CC(=O)c2sc(NC(=O)CCNS(=O)(=O)c3ccc(F)cc3)nc2C1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide?
The InChIKey is ASAOKVHWUXIPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S2/c1-18(2)9-13-16(14(23)10-18)27-17(21-13)22-15(24)7-8-20-28(25,26)12-5-3-11(19)4-6-12/h3-6,20H,7-10H2,1-2H3,(H,21,22,24).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide has a molecular weight of 425.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 17192248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).