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

C21H19BrF3N5O3S — CID 58499420

IUPAC2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C21H19BrF3N5O3S/c1-3-30-19(27-28-20(30)33-15-6-4-13-8-9-26-17(13)11-15)12(2)29-34(31,32)18-7-5-14(10-16(18)22)21(23,24)25/h4-12,26,29H,3H2,1-2H3/t12-/m1/s1
InChIKeyKPKGMNIOQLTJMV-GFCCVEGCSA-N
MW558.38 g/mol
LogP5.39
Rot. Bonds7

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

2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58499420) has the molecular formula C21H19BrF3N5O3S and a molecular weight of 558.38 g/mol. Its IUPAC name is 2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58499420
Molecular FormulaC21H19BrF3N5O3S
Molecular Weight558.38 g/mol
Exact Mass557.03
IUPAC Name2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C21H19BrF3N5O3S/c1-3-30-19(27-28-20(30)33-15-6-4-13-8-9-26-17(13)11-15)12(2)29-34(31,32)18-7-5-14(10-16(18)22)21(23,24)25/h4-12,26,29H,3H2,1-2H3/t12-/m1/s1
InChIKeyKPKGMNIOQLTJMV-GFCCVEGCSA-N
XLogP5.39
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.38
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 58499420) is 2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KPKGMNIOQLTJMV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19BrF3N5O3S/c1-3-30-19(27-28-20(30)33-15-6-4-13-8-9-26-17(13)11-15)12(2)29-34(31,32)18-7-5-14(10-16(18)22)21(23,24)25/h4-12,26,29H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 558.38 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58499420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).