5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C17H14F2N4O3S2 — CID 53100253

IUPAC5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCc1nnc(C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C17H14F2N4O3S2/c1-10-2-3-12(19)8-14(10)28(25,26)20-9-15-22-23-17(27-15)16(24)21-13-6-4-11(18)5-7-13/h2-8,20H,9H2,1H3,(H,21,24)
InChIKeyMHWZRJFPKWRYBM-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.86
Rot. Bonds6

About 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100253) has the molecular formula C17H14F2N4O3S2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100253
Molecular FormulaC17H14F2N4O3S2
Molecular Weight424.45 g/mol
Exact Mass424.05
IUPAC Name5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCc1nnc(C(=O)Nc2ccc(F)cc2)s1
InChIInChI=1S/C17H14F2N4O3S2/c1-10-2-3-12(19)8-14(10)28(25,26)20-9-15-22-23-17(27-15)16(24)21-13-6-4-11(18)5-7-13/h2-8,20H,9H2,1H3,(H,21,24)
InChIKeyMHWZRJFPKWRYBM-UHFFFAOYSA-N
XLogP2.86
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2-acetamido-5-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100254
N-(4-fluorophenyl)-5-[[(2-fluorophenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100251
N-(4-fluorophenyl)-5-[(propylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100051
N-(4-fluorophenyl)-5-[[(4-methylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100025
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
N-(4-fluorophenyl)-5-[[(4-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099798
5-[[(4-fluorobenzoyl)amino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099830
5-[[(3-chloro-2-methylphenyl)sulfonylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100358
N-(4-fluorophenyl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099797
N-(2,4-difluorophenyl)-5-[[(3-fluorophenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100443
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354367

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53100253) is 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(F)cc1S(=O)(=O)NCc1nnc(C(=O)Nc2ccc(F)cc2)s1.
What is the InChIKey of 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MHWZRJFPKWRYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S2/c1-10-2-3-12(19)8-14(10)28(25,26)20-9-15-22-23-17(27-15)16(24)21-13-6-4-11(18)5-7-13/h2-8,20H,9H2,1H3,(H,21,24).
What are the key properties of 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).