4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C27H19N3O4S2 — CID 980635

About 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 980635) has the molecular formula C27H19N3O4S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 980635
• Molecular Formula: C27H19N3O4S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.08
• IUPAC Name: 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C27H19N3O4S2/c31-25-23-21-17-5-1-2-6-18(17)22(20-8-4-3-7-19(20)21)24(23)26(32)30(25)15-9-11-16(12-10-15)36(33,34)29-27-28-13-14-35-27/h1-14,21-24H,(H,28,29)/t21?,22?,23-,24+
• InChIKey: FEVNHVSEAYFPJW-ULBZPVTCSA-N
• XLogP: 4.34
• TPSA: 96.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 980635) is 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is FEVNHVSEAYFPJW-ULBZPVTCSA-N. The full InChI is InChI=1S/C27H19N3O4S2/c31-25-23-21-17-5-1-2-6-18(17)22(20-8-4-3-7-19(20)21)24(23)26(32)30(25)15-9-11-16(12-10-15)36(33,34)29-27-28-13-14-35-27/h1-14,21-24H,(H,28,29)/t21?,22?,23-,24+.

What are the key properties of 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 513.60 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 980635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).