N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide

C17H19FN4O2S3 — CID 66878799

IUPACN-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide
SMILESCc1cc(Cc2nsc(NCCN(C)S(=O)(=O)c3cccs3)n2)ccc1F
InChIInChI=1S/C17H19FN4O2S3/c1-12-10-13(5-6-14(12)18)11-15-20-17(26-21-15)19-7-8-22(2)27(23,24)16-4-3-9-25-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,20,21)
InChIKeyHGXJFCPQEFZXSZ-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.37
Rot. Bonds8

About N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide

N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 66878799) has the molecular formula C17H19FN4O2S3 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide
PubChem CID66878799
Molecular FormulaC17H19FN4O2S3
Molecular Weight426.56 g/mol
Exact Mass426.07
IUPAC NameN-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide
SMILESCc1cc(Cc2nsc(NCCN(C)S(=O)(=O)c3cccs3)n2)ccc1F
InChIInChI=1S/C17H19FN4O2S3/c1-12-10-13(5-6-14(12)18)11-15-20-17(26-21-15)19-7-8-22(2)27(23,24)16-4-3-9-25-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,20,21)
InChIKeyHGXJFCPQEFZXSZ-UHFFFAOYSA-N
XLogP3.37
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[2-[[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]thiophene-2-sulfonamide
CID 66878303
N-[3-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propyl]thiophene-2-sulfonamide
CID 66878841
N'-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 66878768
N-[(4-fluoro-3-methylphenyl)methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 18138818
N-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133387661
N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide
CID 66878455
N-methyl-N-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 133387653
N-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 133387741
N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide
CID 66879324
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
CID 133387627
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 24593558
N-methyl-N-[2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]ethyl]thiophene-2-sulfonamide
CID 133387573

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide (CID 66878799) is N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide is Cc1cc(Cc2nsc(NCCN(C)S(=O)(=O)c3cccs3)n2)ccc1F.
What is the InChIKey of N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is HGXJFCPQEFZXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S3/c1-12-10-13(5-6-14(12)18)11-15-20-17(26-21-15)19-7-8-22(2)27(23,24)16-4-3-9-25-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,20,21).
What are the key properties of N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide?
N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 426.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 66878799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).