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

C20H19N7O4S — CID 58500042

IUPACN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C20H19N7O4S/c1-3-27-19(22-23-20(27)30-14-8-7-13-9-10-21-16(13)11-14)12(2)26-32(28,29)17-6-4-5-15-18(17)25-31-24-15/h4-12,21,26H,3H2,1-2H3/t12-/m1/s1
InChIKeyORAIXNJUUIXLGZ-GFCCVEGCSA-N
MW453.48 g/mol
LogP3.15
Rot. Bonds7

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

N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 58500042) has the molecular formula C20H19N7O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID58500042
Molecular FormulaC20H19N7O4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C20H19N7O4S/c1-3-27-19(22-23-20(27)30-14-8-7-13-9-10-21-16(13)11-14)12(2)26-32(28,29)17-6-4-5-15-18(17)25-31-24-15/h4-12,21,26H,3H2,1-2H3/t12-/m1/s1
InChIKeyORAIXNJUUIXLGZ-GFCCVEGCSA-N
XLogP3.15
TPSA140.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 58500042) is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is ORAIXNJUUIXLGZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19N7O4S/c1-3-27-19(22-23-20(27)30-14-8-7-13-9-10-21-16(13)11-14)12(2)26-32(28,29)17-6-4-5-15-18(17)25-31-24-15/h4-12,21,26H,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]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 453.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 58500042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).