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

C27H25FN2O9S — CID 126598095

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

(4aS,12aR)-8-[[benzenesulfonyl(methyl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126598095) has the molecular formula C27H25FN2O9S and a molecular weight of 572.57 g/mol. Its IUPAC name is (4aS,12aR)-8-[[benzenesulfonyl(methyl)amino]methyl]-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-[[benzenesulfonyl(methyl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126598095
• Molecular Formula: C27H25FN2O9S
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.13
• IUPAC Name: (4aS,12aR)-8-[[benzenesulfonyl(methyl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(Cc1cc(O)c2c(c1F)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H25FN2O9S/c1-30(40(38,39)15-5-3-2-4-6-15)11-13-9-17(31)20-16(22(13)28)8-12-7-14-10-18(32)21(26(29)36)25(35)27(14,37)24(34)19(12)23(20)33/h2-6,9,12,14,31,33,35,37H,7-8,10-11H2,1H3,(H2,29,36)/t12?,14-,27-/m0/s1
• InChIKey: AOPLVGOOLYDXFM-MTSCWLGPSA-N
• XLogP: 1.38
• TPSA: 195.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	5
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-[[benzenesulfonyl(methyl)amino]methyl]-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-[[benzenesulfonyl(methyl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126598095) is (4aS,12aR)-8-[[benzenesulfonyl(methyl)amino]methyl]-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-[[benzenesulfonyl(methyl)amino]methyl]-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-[[benzenesulfonyl(methyl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(Cc1cc(O)c2c(c1F)CC1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)S(=O)(=O)c1ccccc1.

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

The InChIKey is AOPLVGOOLYDXFM-MTSCWLGPSA-N. The full InChI is InChI=1S/C27H25FN2O9S/c1-30(40(38,39)15-5-3-2-4-6-15)11-13-9-17(31)20-16(22(13)28)8-12-7-14-10-18(32)21(26(29)36)25(35)27(14,37)24(34)19(12)23(20)33/h2-6,9,12,14,31,33,35,37H,7-8,10-11H2,1H3,(H2,29,36)/t12?,14-,27-/m0/s1.

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

(4aS,12aR)-8-[[benzenesulfonyl(methyl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 572.57 g/mol, XLogP of 1.38, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,12aR)-8-[[benzenesulfonyl(methyl)amino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126598095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).