(1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C27H35F4N5O5S — CID 70831630

About (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 70831630) has the molecular formula C27H35F4N5O5S and a molecular weight of 617.67 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 70831630
• Molecular Formula: C27H35F4N5O5S
• Molecular Weight: 617.67 g/mol
• Exact Mass: 617.23
• IUPAC Name: (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CN(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](Nc1cc(F)cc(C(F)(F)F)c1)C(=O)N1CCC[C@H]1C(=O)N2
• InChI: InChI=1S/C27H35F4N5O5S/c1-35(2)42(40,41)34-25(39)26-16-17(26)9-6-4-3-5-7-10-21(24(38)36-12-8-11-22(36)23(37)33-26)32-20-14-18(27(29,30)31)13-19(28)15-20/h6,9,13-15,17,21-22,32H,3-5,7-8,10-12,16H2,1-2H3,(H,33,37)(H,34,39)/b9-6-/t17-,21+,22+,26-/m1/s1
• InChIKey: PJXPHGICVZCDCE-TXVUYUAISA-N
• XLogP: 2.93
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.67
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 70831630) is (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CN(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](Nc1cc(F)cc(C(F)(F)F)c1)C(=O)N1CCC[C@H]1C(=O)N2.

What is the InChIKey of (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is PJXPHGICVZCDCE-TXVUYUAISA-N. The full InChI is InChI=1S/C27H35F4N5O5S/c1-35(2)42(40,41)34-25(39)26-16-17(26)9-6-4-3-5-7-10-21(24(38)36-12-8-11-22(36)23(37)33-26)32-20-14-18(27(29,30)31)13-19(28)15-20/h6,9,13-15,17,21-22,32H,3-5,7-8,10-12,16H2,1-2H3,(H,33,37)(H,34,39)/b9-6-/t17-,21+,22+,26-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 617.67 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S)-N-(dimethylsulfamoyl)-14-[3-fluoro-5-(trifluoromethyl)anilino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 70831630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).