N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide

C14H17FN4O2S3 — CID 172676995

IUPACN-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIInChI=1S/C14H17FN4O2S3/c1-2-24(20,21)18-14-17-16-13(23-14)10-3-4-12(11(15)9-10)19-5-7-22-8-6-19/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyDMGRWXWNYLVFTD-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.66
Rot. Bonds5

About N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide

N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide (PubChem CID 172676995) has the molecular formula C14H17FN4O2S3 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide
PubChem CID172676995
Molecular FormulaC14H17FN4O2S3
Molecular Weight388.52 g/mol
Exact Mass388.05
IUPAC NameN-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIInChI=1S/C14H17FN4O2S3/c1-2-24(20,21)18-14-17-16-13(23-14)10-3-4-12(11(15)9-10)19-5-7-22-8-6-19/h3-4,9H,2,5-8H2,1H3,(H,17,18)
InChIKeyDMGRWXWNYLVFTD-UHFFFAOYSA-N
XLogP2.66
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide?
The IUPAC name of N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide (CID 172676995) is N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide?
The canonical SMILES for N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1.
What is the InChIKey of N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide?
The InChIKey is DMGRWXWNYLVFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S3/c1-2-24(20,21)18-14-17-16-13(23-14)10-3-4-12(11(15)9-10)19-5-7-22-8-6-19/h3-4,9H,2,5-8H2,1H3,(H,17,18).
What are the key properties of N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide?
N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide has a molecular weight of 388.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluoro-4-thiomorpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 172676995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).