(4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H23FN2O9S — CID 126597965

About (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126597965) has the molecular formula C26H23FN2O9S and a molecular weight of 558.54 g/mol. Its IUPAC name is (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126597965
• Molecular Formula: C26H23FN2O9S
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.11
• IUPAC Name: (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNS(=O)(=O)c5ccccc5)c(F)c4CC3C[C@H]2CC1=O
• InChI: InChI=1S/C26H23FN2O9S/c27-21-12(10-29-39(37,38)14-4-2-1-3-5-14)8-16(30)19-15(21)7-11-6-13-9-17(31)20(25(28)35)24(34)26(13,36)23(33)18(11)22(19)32/h1-5,8,11,13,29-30,32,34,36H,6-7,9-10H2,(H2,28,35)/t11?,13-,26-/m0/s1
• InChIKey: XKECSZKXXSRVGU-GUTOZKJFSA-N
• XLogP: 1.04
• TPSA: 204.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126597965) is (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNS(=O)(=O)c5ccccc5)c(F)c4CC3C[C@H]2CC1=O.

What is the InChIKey of (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is XKECSZKXXSRVGU-GUTOZKJFSA-N. The full InChI is InChI=1S/C26H23FN2O9S/c27-21-12(10-29-39(37,38)14-4-2-1-3-5-14)8-16(30)19-15(21)7-11-6-13-9-17(31)20(25(28)35)24(34)26(13,36)23(33)18(11)22(19)32/h1-5,8,11,13,29-30,32,34,36H,6-7,9-10H2,(H2,28,35)/t11?,13-,26-/m0/s1.

What are the key properties of (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 558.54 g/mol, XLogP of 1.04, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-8-(benzenesulfonamidomethyl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126597965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).