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

C20H21ClN6O5S2 — CID 58499853

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

4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide (PubChem CID 58499853) has the molecular formula C20H21ClN6O5S2 and a molecular weight of 525.01 g/mol. Its IUPAC name is 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide.

Molecular Properties

• Compound Name: 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide
• PubChem CID: 58499853
• Molecular Formula: C20H21ClN6O5S2
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.07
• IUPAC Name: 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide
• SMILES: CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
• InChI: InChI=1S/C20H21ClN6O5S2/c1-3-27-19(24-25-20(27)32-14-5-4-13-8-9-23-17(13)10-14)12(2)26-34(30,31)15-6-7-16(21)18(11-15)33(22,28)29/h4-12,23,26H,3H2,1-2H3,(H2,22,28,29)/t12-/m1/s1
• InChIKey: XXYIIUCWJKUOMM-GFCCVEGCSA-N
• XLogP: 2.91
• TPSA: 162.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide?

The IUPAC name of 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide (CID 58499853) is 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide.

What is the SMILES notation for 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide?

The canonical SMILES for 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide is CCn1c(Oc2ccc3cc[nH]c3c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.

What is the InChIKey of 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide?

The InChIKey is XXYIIUCWJKUOMM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21ClN6O5S2/c1-3-27-19(24-25-20(27)32-14-5-4-13-8-9-23-17(13)10-14)12(2)26-34(30,31)15-6-7-16(21)18(11-15)33(22,28)29/h4-12,23,26H,3H2,1-2H3,(H2,22,28,29)/t12-/m1/s1.

What are the key properties of 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide?

4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide has a molecular weight of 525.01 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 58499853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).