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

C20H19BrFN5O3S — CID 58499445

IUPAC4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C20H19BrFN5O3S/c1-3-27-19(12(2)26-31(28,29)18-7-5-14(21)10-16(18)22)24-25-20(27)30-15-6-4-13-8-9-23-17(13)11-15/h4-12,23,26H,3H2,1-2H3/t12-/m1/s1
InChIKeyMDMKGNKYGAMQRG-GFCCVEGCSA-N
MW508.37 g/mol
LogP4.51
Rot. Bonds7

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

4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide (PubChem CID 58499445) has the molecular formula C20H19BrFN5O3S and a molecular weight of 508.37 g/mol. Its IUPAC name is 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide
PubChem CID58499445
Molecular FormulaC20H19BrFN5O3S
Molecular Weight508.37 g/mol
Exact Mass507.04
IUPAC Name4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C20H19BrFN5O3S/c1-3-27-19(12(2)26-31(28,29)18-7-5-14(21)10-16(18)22)24-25-20(27)30-15-6-4-13-8-9-23-17(13)11-15/h4-12,23,26H,3H2,1-2H3/t12-/m1/s1
InChIKeyMDMKGNKYGAMQRG-GFCCVEGCSA-N
XLogP4.51
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 58499352
CID 58499352
CID 58499356
CID 58499356
CID 58499366
CID 58499366
CID 58499369
CID 58499369
CID 58499388
CID 58499388
CID 58499401
CID 58499401
CID 58499402
CID 58499402
CID 58499416
CID 58499416
CID 58499420
CID 58499420
CID 58499449
CID 58499449
CID 58499465
CID 58499465
CID 58499482
CID 58499482

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide (CID 58499445) is 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide?
The InChIKey is MDMKGNKYGAMQRG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19BrFN5O3S/c1-3-27-19(12(2)26-31(28,29)18-7-5-14(21)10-16(18)22)24-25-20(27)30-15-6-4-13-8-9-23-17(13)11-15/h4-12,23,26H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide?
4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide has a molecular weight of 508.37 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 58499445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).