N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide

C20H18F3N5O3S — CID 58499366

IUPACN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N5O3S/c1-3-28-19(11(2)27-32(29,30)16-7-6-14(21)17(22)18(16)23)25-26-20(28)31-13-5-4-12-8-9-24-15(12)10-13/h4-11,24,27H,3H2,1-2H3/t11-/m1/s1
InChIKeyRWZXUDNJBFTKOT-LLVKDONJSA-N
MW465.46 g/mol
LogP4.03
Rot. Bonds7

About N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide

N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide (PubChem CID 58499366) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide
PubChem CID58499366
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N5O3S/c1-3-28-19(11(2)27-32(29,30)16-7-6-14(21)17(22)18(16)23)25-26-20(28)31-13-5-4-12-8-9-24-15(12)10-13/h4-11,24,27H,3H2,1-2H3/t11-/m1/s1
InChIKeyRWZXUDNJBFTKOT-LLVKDONJSA-N
XLogP4.03
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide (CID 58499366) is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is RWZXUDNJBFTKOT-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c1-3-28-19(11(2)27-32(29,30)16-7-6-14(21)17(22)18(16)23)25-26-20(28)31-13-5-4-12-8-9-24-15(12)10-13/h4-11,24,27H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide?
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 465.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 58499366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).