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

C20H18ClF2N5O3S — CID 58500117

IUPAC5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C20H18ClF2N5O3S/c1-3-28-19(11(2)27-32(29,30)18-9-14(21)15(22)10-16(18)23)25-26-20(28)31-13-5-4-12-6-7-24-17(12)8-13/h4-11,24,27H,3H2,1-2H3/t11-/m1/s1
InChIKeyQABQLBFPGYLYGX-LLVKDONJSA-N
MW481.91 g/mol
LogP4.54
Rot. Bonds7

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

5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide (PubChem CID 58500117) has the molecular formula C20H18ClF2N5O3S and a molecular weight of 481.91 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide
PubChem CID58500117
Molecular FormulaC20H18ClF2N5O3S
Molecular Weight481.91 g/mol
Exact Mass481.08
IUPAC Name5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide
SMILESCCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C20H18ClF2N5O3S/c1-3-28-19(11(2)27-32(29,30)18-9-14(21)15(22)10-16(18)23)25-26-20(28)31-13-5-4-12-6-7-24-17(12)8-13/h4-11,24,27H,3H2,1-2H3/t11-/m1/s1
InChIKeyQABQLBFPGYLYGX-LLVKDONJSA-N
XLogP4.54
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide (CID 58500117) is 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1cc(Cl)c(F)cc1F.
What is the InChIKey of 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is QABQLBFPGYLYGX-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18ClF2N5O3S/c1-3-28-19(11(2)27-32(29,30)18-9-14(21)15(22)10-16(18)23)25-26-20(28)31-13-5-4-12-6-7-24-17(12)8-13/h4-11,24,27H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide?
5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 481.91 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 58500117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).