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

C22H19F6N5O3S — CID 58499416

IUPACN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6N5O3S/c1-3-33-19(30-31-20(33)36-16-5-4-13-6-7-29-18(13)11-16)12(2)32-37(34,35)17-9-14(21(23,24)25)8-15(10-17)22(26,27)28/h4-12,29,32H,3H2,1-2H3/t12-/m1/s1
InChIKeyDAKGJJYAOKELCC-GFCCVEGCSA-N
MW547.48 g/mol
LogP5.65
Rot. Bonds7

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

N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 58499416) has the molecular formula C22H19F6N5O3S and a molecular weight of 547.48 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID58499416
Molecular FormulaC22H19F6N5O3S
Molecular Weight547.48 g/mol
Exact Mass547.11
IUPAC NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6N5O3S/c1-3-33-19(30-31-20(33)36-16-5-4-13-6-7-29-18(13)11-16)12(2)32-37(34,35)17-9-14(21(23,24)25)8-15(10-17)22(26,27)28/h4-12,29,32H,3H2,1-2H3/t12-/m1/s1
InChIKeyDAKGJJYAOKELCC-GFCCVEGCSA-N
XLogP5.65
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 58499416) is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is DAKGJJYAOKELCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19F6N5O3S/c1-3-33-19(30-31-20(33)36-16-5-4-13-6-7-29-18(13)11-16)12(2)32-37(34,35)17-9-14(21(23,24)25)8-15(10-17)22(26,27)28/h4-12,29,32H,3H2,1-2H3/t12-/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]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 547.48 g/mol, XLogP of 5.65, 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]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58499416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).