N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide

C17H17FN4O2S2 — CID 133319627

IUPACN-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide
SMILESCc1nsc(NCc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)n1
InChIInChI=1S/C17H17FN4O2S2/c1-12-21-17(25-22-12)19-10-14-5-3-7-16(9-14)26(23,24)20-11-13-4-2-6-15(18)8-13/h2-9,20H,10-11H2,1H3,(H,19,21,22)
InChIKeyMLCRVWPXXJXJHQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.08
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide

N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide (PubChem CID 133319627) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide
PubChem CID133319627
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC NameN-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide
SMILESCc1nsc(NCc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)n1
InChIInChI=1S/C17H17FN4O2S2/c1-12-21-17(25-22-12)19-10-14-5-3-7-16(9-14)26(23,24)20-11-13-4-2-6-15(18)8-13/h2-9,20H,10-11H2,1H3,(H,19,21,22)
InChIKeyMLCRVWPXXJXJHQ-UHFFFAOYSA-N
XLogP3.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide (CID 133319627) is N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide is Cc1nsc(NCc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)n1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide?
The InChIKey is MLCRVWPXXJXJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-12-21-17(25-22-12)19-10-14-5-3-7-16(9-14)26(23,24)20-11-13-4-2-6-15(18)8-13/h2-9,20H,10-11H2,1H3,(H,19,21,22).
What are the key properties of N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide?
N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 133319627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).