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

C21H18Cl2F3N5O3S — CID 58499482

IUPAC2,6-dichloro-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)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H18Cl2F3N5O3S/c1-3-31-19(28-29-20(31)34-14-5-4-12-6-7-27-17(12)10-14)11(2)30-35(32,33)18-15(22)8-13(9-16(18)23)21(24,25)26/h4-11,27,30H,3H2,1-2H3/t11-/m1/s1
InChIKeyAWWASAWQYWWRRE-LLVKDONJSA-N
MW548.37 g/mol
LogP5.94
Rot. Bonds7

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

2,6-dichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58499482) has the molecular formula C21H18Cl2F3N5O3S and a molecular weight of 548.37 g/mol. Its IUPAC name is 2,6-dichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58499482
Molecular FormulaC21H18Cl2F3N5O3S
Molecular Weight548.37 g/mol
Exact Mass547.05
IUPAC Name2,6-dichloro-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)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H18Cl2F3N5O3S/c1-3-31-19(28-29-20(31)34-14-5-4-12-6-7-27-17(12)10-14)11(2)30-35(32,33)18-15(22)8-13(9-16(18)23)21(24,25)26/h4-11,27,30H,3H2,1-2H3/t11-/m1/s1
InChIKeyAWWASAWQYWWRRE-LLVKDONJSA-N
XLogP5.94
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.37
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 58499482) is 2,6-dichloro-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 2,6-dichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-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)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AWWASAWQYWWRRE-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O3S/c1-3-31-19(28-29-20(31)34-14-5-4-12-6-7-27-17(12)10-14)11(2)30-35(32,33)18-15(22)8-13(9-16(18)23)21(24,25)26/h4-11,27,30H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
2,6-dichloro-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 548.37 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-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 58499482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).