(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide

C32H34N6O10S — CID 174791169

About (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 174791169) has the molecular formula C32H34N6O10S and a molecular weight of 694.72 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide
• PubChem CID: 174791169
• Molecular Formula: C32H34N6O10S
• Molecular Weight: 694.72 g/mol
• Exact Mass: 694.21
• IUPAC Name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
• InChI: InChI=1S/C22H24N2O8.C10H10N4O2S/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1-7H,11H2,(H,12,13,14)/t9-,10-,15-,21+,22-;/m0./s1
• InChIKey: XWNQEHUKKFLDPF-FMZCEJRJSA-N
• XLogP: 0.49
• TPSA: 279.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.72
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide?

The IUPAC name of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide (CID 174791169) is (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide.

What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide?

The canonical SMILES for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.

What is the InChIKey of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide?

The InChIKey is XWNQEHUKKFLDPF-FMZCEJRJSA-N. The full InChI is InChI=1S/C22H24N2O8.C10H10N4O2S/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1-7H,11H2,(H,12,13,14)/t9-,10-,15-,21+,22-;/m0./s1.

What are the key properties of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide?

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 694.72 g/mol, XLogP of 0.49, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 174791169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).