N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide

C18H21FN4O3S2 — CID 58499880

IUPACN-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1cc(C)sc1C
InChIInChI=1S/C18H21FN4O3S2/c1-5-23-17(20-21-18(23)26-15-8-6-14(19)7-9-15)12(3)22-28(24,25)16-10-11(2)27-13(16)4/h6-10,12,22H,5H2,1-4H3/t12-/m1/s1
InChIKeyWLCOPKGYONAEBE-GFCCVEGCSA-N
MW424.52 g/mol
LogP3.95
Rot. Bonds7

About N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide

N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide (PubChem CID 58499880) has the molecular formula C18H21FN4O3S2 and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide
PubChem CID58499880
Molecular FormulaC18H21FN4O3S2
Molecular Weight424.52 g/mol
Exact Mass424.10
IUPAC NameN-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide
SMILESCCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1cc(C)sc1C
InChIInChI=1S/C18H21FN4O3S2/c1-5-23-17(20-21-18(23)26-15-8-6-14(19)7-9-15)12(3)22-28(24,25)16-10-11(2)27-13(16)4/h6-10,12,22H,5H2,1-4H3/t12-/m1/s1
InChIKeyWLCOPKGYONAEBE-GFCCVEGCSA-N
XLogP3.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide (CID 58499880) is N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide is CCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1cc(C)sc1C.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide?
The InChIKey is WLCOPKGYONAEBE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21FN4O3S2/c1-5-23-17(20-21-18(23)26-15-8-6-14(19)7-9-15)12(3)22-28(24,25)16-10-11(2)27-13(16)4/h6-10,12,22H,5H2,1-4H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide?
N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide has a molecular weight of 424.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-(4-fluorophenoxy)-1,2,4-triazol-3-yl]ethyl]-2,5-dimethylthiophene-3-sulfonamide is sourced from PubChem (CID 58499880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).