N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

C16H19F3N4O3S2 — CID 4786599

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESCCc1nnc(NC(=O)C(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)C)s1
InChIInChI=1S/C16H19F3N4O3S2/c1-4-12-21-22-15(27-12)20-14(24)13(9(2)3)23-28(25,26)11-7-5-6-10(8-11)16(17,18)19/h5-9,13,23H,4H2,1-3H3,(H,20,22,24)
InChIKeyZLPLHAMVTQSPKF-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.06
Rot. Bonds7

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (PubChem CID 4786599) has the molecular formula C16H19F3N4O3S2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
PubChem CID4786599
Molecular FormulaC16H19F3N4O3S2
Molecular Weight436.48 g/mol
Exact Mass436.09
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESCCc1nnc(NC(=O)C(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)C)s1
InChIInChI=1S/C16H19F3N4O3S2/c1-4-12-21-22-15(27-12)20-14(24)13(9(2)3)23-28(25,26)11-7-5-6-10(8-11)16(17,18)19/h5-9,13,23H,4H2,1-3H3,(H,20,22,24)
InChIKeyZLPLHAMVTQSPKF-UHFFFAOYSA-N
XLogP3.06
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 93032531
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 4006993
3-(diethylsulfamoyl)-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2408560
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4525349
2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 2768785
N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51144083
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 5084034
5-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3,4-thiadiazol-2-amine
CID 107647887
N-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 52892709
2-(benzenesulfonamido)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
CID 55331060
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (CID 4786599) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is CCc1nnc(NC(=O)C(NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(C)C)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The InChIKey is ZLPLHAMVTQSPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S2/c1-4-12-21-22-15(27-12)20-14(24)13(9(2)3)23-28(25,26)11-7-5-6-10(8-11)16(17,18)19/h5-9,13,23H,4H2,1-3H3,(H,20,22,24).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide has a molecular weight of 436.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 4786599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).