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

C21H19ClF3N5O3S — CID 58499402

IUPAC2-chloro-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)cc1Cl
InChIInChI=1S/C21H19ClF3N5O3S/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
InChIKeyCFNOZAMAVHWTDW-GFCCVEGCSA-N
MW513.93 g/mol
LogP5.28
Rot. Bonds7

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

2-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 58499402) has the molecular formula C21H19ClF3N5O3S and a molecular weight of 513.93 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID58499402
Molecular FormulaC21H19ClF3N5O3S
Molecular Weight513.93 g/mol
Exact Mass513.08
IUPAC Name2-chloro-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)cc1Cl
InChIInChI=1S/C21H19ClF3N5O3S/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
InChIKeyCFNOZAMAVHWTDW-GFCCVEGCSA-N
XLogP5.28
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.93
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-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-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 58499402) is 2-chloro-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-chloro-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-chloro-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)cc1Cl.
What is the InChIKey of 2-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CFNOZAMAVHWTDW-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3S/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-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-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 513.93 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-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 58499402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).