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

C20H19F2N5O3S — CID 58499352

IUPACN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19F2N5O3S/c1-3-27-19(12(2)26-31(28,29)15-6-7-16(21)17(22)11-15)24-25-20(27)30-14-5-4-13-8-9-23-18(13)10-14/h4-12,23,26H,3H2,1-2H3/t12-/m1/s1
InChIKeyGJCAZGKYVQBLEN-GFCCVEGCSA-N
MW447.47 g/mol
LogP3.89
Rot. Bonds7

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

N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide (PubChem CID 58499352) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide
PubChem CID58499352
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC NameN-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H19F2N5O3S/c1-3-27-19(12(2)26-31(28,29)15-6-7-16(21)17(22)11-15)24-25-20(27)30-14-5-4-13-8-9-23-18(13)10-14/h4-12,23,26H,3H2,1-2H3/t12-/m1/s1
InChIKeyGJCAZGKYVQBLEN-GFCCVEGCSA-N
XLogP3.89
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.89
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]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide (CID 58499352) is N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is GJCAZGKYVQBLEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c1-3-27-19(12(2)26-31(28,29)15-6-7-16(21)17(22)11-15)24-25-20(27)30-14-5-4-13-8-9-23-18(13)10-14/h4-12,23,26H,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]-3,4-difluorobenzenesulfonamide?
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 447.47 g/mol, XLogP of 3.89, 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]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 58499352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).