4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C53H74N8O12S — CID 22525212

About 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 22525212) has the molecular formula C53H74N8O12S and a molecular weight of 1047.29 g/mol. Its IUPAC name is 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 22525212
• Molecular Formula: C53H74N8O12S
• Molecular Weight: 1047.29 g/mol
• Exact Mass: 1046.51
• IUPAC Name: 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C.Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
• InChI: InChI=1S/C43H64N4O10.C10H10N4O2S/c1-12-33-43(8)37(47(41(52)57-43)45-20-15-16-29-19-21-44-31-18-14-13-17-30(29)31)26(4)34(48)24(2)23-42(7,53-11)38(27(5)35(49)28(6)39(51)55-33)56-40-36(50)32(46(9)10)22-25(3)54-40;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h13-14,17-19,21,24-28,32-33,36-38,40,45,50H,12,15-16,20,22-23H2,1-11H3;1-7H,11H2,(H,12,13,14)/t24-,25-,26-,27+,28-,32+,33+,36-,37-,38-,40+,42-,43-;/m1./s1
• InChIKey: MCOFXFQUSDIOBO-JLNUSHFYSA-N
• XLogP: 5.74
• TPSA: 264.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.29
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 22525212) is 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(NCCCc3ccnc4ccccc34)C(=O)O[C@]12C.Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.

What is the InChIKey of 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is MCOFXFQUSDIOBO-JLNUSHFYSA-N. The full InChI is InChI=1S/C43H64N4O10.C10H10N4O2S/c1-12-33-43(8)37(47(41(52)57-43)45-20-15-16-29-19-21-44-31-18-14-13-17-30(29)31)26(4)34(48)24(2)23-42(7,53-11)38(27(5)35(49)28(6)39(51)55-33)56-40-36(50)32(46(9)10)22-25(3)54-40;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h13-14,17-19,21,24-28,32-33,36-38,40,45,50H,12,15-16,20,22-23H2,1-11H3;1-7H,11H2,(H,12,13,14)/t24-,25-,26-,27+,28-,32+,33+,36-,37-,38-,40+,42-,43-;/m1./s1.

What are the key properties of 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 1047.29 g/mol, XLogP of 5.74, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide;(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-quinolin-4-ylpropylamino)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 22525212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).