2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide

C27H31FN2O4S — CID 133186212

About 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (PubChem CID 133186212) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
• PubChem CID: 133186212
• Molecular Formula: C27H31FN2O4S
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.20
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
• SMILES: COc1cc(C)c(C(C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1C(C)C
• InChI: InChI=1S/C27H31FN2O4S/c1-18(2)22-16-23(19(3)15-26(22)34-5)20(4)29-27(31)17-30(25-14-10-9-13-24(25)28)35(32,33)21-11-7-6-8-12-21/h6-16,18,20H,17H2,1-5H3,(H,29,31)
• InChIKey: QLBKNGXPOJARRC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide (CID 133186212) is 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is COc1cc(C)c(C(C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1C(C)C.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?

The InChIKey is QLBKNGXPOJARRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-18(2)22-16-23(19(3)15-26(22)34-5)20(4)29-27(31)17-30(25-14-10-9-13-24(25)28)35(32,33)21-11-7-6-8-12-21/h6-16,18,20H,17H2,1-5H3,(H,29,31).

What are the key properties of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide?

2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide has a molecular weight of 498.62 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 133186212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).