5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid

C24H24N2O4S2 — CID 69245884

About 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid

5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid (PubChem CID 69245884) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid
• PubChem CID: 69245884
• Molecular Formula: C24H24N2O4S2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.12
• IUPAC Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid
• SMILES: Cc1csc(-c2c(C(=O)O)[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)c1
• InChI: InChI=1S/C24H24N2O4S2/c1-14-11-20(31-13-14)21-18-12-16(7-10-19(18)25-22(21)23(27)28)26-32(29,30)17-8-5-15(6-9-17)24(2,3)4/h5-13,25-26H,1-4H3,(H,27,28)
• InChIKey: XWRNJDZRZYDTMD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 99.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	6.00
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-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid (CID 69245884) is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid is Cc1csc(-c2c(C(=O)O)[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)c1.

What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid?

The InChIKey is XWRNJDZRZYDTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-14-11-20(31-13-14)21-18-12-16(7-10-19(18)25-22(21)23(27)28)26-32(29,30)17-8-5-15(6-9-17)24(2,3)4/h5-13,25-26H,1-4H3,(H,27,28).

What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid?

5-[(4-tert-butylphenyl)sulfonylamino]-3-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid has a molecular weight of 468.60 g/mol, XLogP of 6.00, 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-(4-methylthiophen-2-yl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69245884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).