[5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate

C25H23ClN2O5S — CID 68851500

About [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate

[5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate (PubChem CID 68851500) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate
• PubChem CID: 68851500
• Molecular Formula: C25H23ClN2O5S
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.10
• IUPAC Name: [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(OC(=O)O)c(-c4ccccc4Cl)c3c2)cc1
• InChI: InChI=1S/C25H23ClN2O5S/c1-25(2,3)15-8-11-17(12-9-15)34(31,32)28-16-10-13-21-19(14-16)22(23(27-21)33-24(29)30)18-6-4-5-7-20(18)26/h4-14,27-28H,1-3H3,(H,29,30)
• InChIKey: LPJAKXBJOSCFSO-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 108.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate?

The IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate (CID 68851500) is [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate.

What is the SMILES notation for [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate?

The canonical SMILES for [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(OC(=O)O)c(-c4ccccc4Cl)c3c2)cc1.

What is the InChIKey of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate?

The InChIKey is LPJAKXBJOSCFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-25(2,3)15-8-11-17(12-9-15)34(31,32)28-16-10-13-21-19(14-16)22(23(27-21)33-24(29)30)18-6-4-5-7-20(18)26/h4-14,27-28H,1-3H3,(H,29,30).

What are the key properties of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate?

[5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 498.99 g/mol, XLogP of 6.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-chlorophenyl)-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 68851500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).