(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide

C27H29ClN2O3S — CID 66846545

About (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 66846545) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide
• PubChem CID: 66846545
• Molecular Formula: C27H29ClN2O3S
• Molecular Weight: 497.06 g/mol
• Exact Mass: 496.16
• IUPAC Name: (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H29ClN2O3S/c1-27(2,3)21-10-14-23(15-11-21)34(32,33)30-24-7-5-4-6-20(24)18-25(30)26(31)29-17-16-19-8-12-22(28)13-9-19/h4-15,25H,16-18H2,1-3H3,(H,29,31)/t25-/m0/s1
• InChIKey: XZXFSWNTGBAYOZ-VWLOTQADSA-N
• XLogP: 5.12
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.06
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide?

The IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide (CID 66846545) is (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide.

What is the SMILES notation for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide?

The canonical SMILES for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCCc2ccc(Cl)cc2)cc1.

What is the InChIKey of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide?

The InChIKey is XZXFSWNTGBAYOZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-27(2,3)21-10-14-23(15-11-21)34(32,33)30-24-7-5-4-6-20(24)18-25(30)26(31)29-17-16-19-8-12-22(28)13-9-19/h4-15,25H,16-18H2,1-3H3,(H,29,31)/t25-/m0/s1.

What are the key properties of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide?

(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 497.06 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 66846545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).