N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide

C34H27F3N4O7S3 — CID 43851090

About N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide

N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (PubChem CID 43851090) has the molecular formula C34H27F3N4O7S3 and a molecular weight of 756.81 g/mol. Its IUPAC name is N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• PubChem CID: 43851090
• Molecular Formula: C34H27F3N4O7S3
• Molecular Weight: 756.81 g/mol
• Exact Mass: 756.10
• IUPAC Name: N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
• InChI: InChI=1S/C34H27F3N4O7S3/c35-34(36,37)15-4-3-5-17(12-15)41-31(43)26-20-13-21(27(26)32(41)44)28-25(20)24(29-30(49-28)40-33(45)50-29)19-6-1-2-7-22(19)48-14-23(42)39-16-8-10-18(11-9-16)51(38,46)47/h1-12,20-21,24-28H,13-14H2,(H,39,42)(H,40,45)(H2,38,46,47)/t20-,21-,24-,25?,26?,27?,28?/m1/s1
• InChIKey: JTYFRAPLBNPGMZ-JXWAQTCDSA-N
• XLogP: 4.80
• TPSA: 168.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.81
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The IUPAC name of N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (CID 43851090) is N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

What is the SMILES notation for N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The canonical SMILES for N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2[C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1.

What is the InChIKey of N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The InChIKey is JTYFRAPLBNPGMZ-JXWAQTCDSA-N. The full InChI is InChI=1S/C34H27F3N4O7S3/c35-34(36,37)15-4-3-5-17(12-15)41-31(43)26-20-13-21(27(26)32(41)44)28-25(20)24(29-30(49-28)40-33(45)50-29)19-6-1-2-7-22(19)48-14-23(42)39-16-8-10-18(11-9-16)51(38,46)47/h1-12,20-21,24-28H,13-14H2,(H,39,42)(H,40,45)(H2,38,46,47)/t20-,21-,24-,25?,26?,27?,28?/m1/s1.

What are the key properties of N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide has a molecular weight of 756.81 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-sulfamoylphenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is sourced from PubChem (CID 43851090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).