4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide

C33H37FN4O7S — CID 172883705

About 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide

4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide (PubChem CID 172883705) has the molecular formula C33H37FN4O7S and a molecular weight of 652.75 g/mol. Its IUPAC name is 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
• PubChem CID: 172883705
• Molecular Formula: C33H37FN4O7S
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.24
• IUPAC Name: 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4ccc(F)cc4)NC3=O)O2)cc1
• InChI: InChI=1S/C33H37FN4O7S/c34-23-6-1-20(2-7-23)18-38-19-24-16-28(38)33(41)36-17-31-29(39)12-8-25(45-31)13-14-44-30-15-22(5-11-27(30)32(40)37-24)21-3-9-26(10-4-21)46(35,42)43/h1-7,9-11,15,24-25,28-29,31,39H,8,12-14,16-19H2,(H,36,41)(H,37,40)(H2,35,42,43)/t24-,25-,28-,29-,31+/m0/s1
• InChIKey: YWPYANMFWDGGAH-VIWJNQTASA-N
• XLogP: 2.32
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

The IUPAC name of 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide (CID 172883705) is 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

The canonical SMILES for 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4ccc(F)cc4)NC3=O)O2)cc1.

What is the InChIKey of 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

The InChIKey is YWPYANMFWDGGAH-VIWJNQTASA-N. The full InChI is InChI=1S/C33H37FN4O7S/c34-23-6-1-20(2-7-23)18-38-19-24-16-28(38)33(41)36-17-31-29(39)12-8-25(45-31)13-14-44-30-15-22(5-11-27(30)32(40)37-24)21-3-9-26(10-4-21)46(35,42)43/h1-7,9-11,15,24-25,28-29,31,39H,8,12-14,16-19H2,(H,36,41)(H,37,40)(H2,35,42,43)/t24-,25-,28-,29-,31+/m0/s1.

What are the key properties of 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide has a molecular weight of 652.75 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S,8S,20S,23S)-6-[(4-fluorophenyl)methyl]-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide is sourced from PubChem (CID 172883705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).