2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide

C35H36ClN5O9S — CID 162636646

About 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide

2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide (PubChem CID 162636646) has the molecular formula C35H36ClN5O9S and a molecular weight of 738.22 g/mol. Its IUPAC name is 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide
• PubChem CID: 162636646
• Molecular Formula: C35H36ClN5O9S
• Molecular Weight: 738.22 g/mol
• Exact Mass: 737.19
• IUPAC Name: 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide
• SMILES: COc1cc2ccc1Oc1cc(ccc1O)CCC(=O)N[C@H](C)C(=O)N1C[C@@H](NS(=O)(=O)c3ccccc3Cl)C[C@H]1C(=O)NCc1nc-2oc1C
• InChI: InChI=1S/C35H36ClN5O9S/c1-19-35(45)41-18-23(40-51(46,47)31-7-5-4-6-24(31)36)16-26(41)33(44)37-17-25-20(2)49-34(39-25)22-10-12-28(30(15-22)48-3)50-29-14-21(8-11-27(29)42)9-13-32(43)38-19/h4-8,10-12,14-15,19,23,26,40,42H,9,13,16-18H2,1-3H3,(H,37,44)(H,38,43)/t19-,23+,26+/m1/s1
• InChIKey: FJTNPGNMCYPOIP-BLFHIAQRSA-N
• XLogP: 3.83
• TPSA: 189.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.22
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide?

The IUPAC name of 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide (CID 162636646) is 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide?

The canonical SMILES for 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide is COc1cc2ccc1Oc1cc(ccc1O)CCC(=O)N[C@H](C)C(=O)N1C[C@@H](NS(=O)(=O)c3ccccc3Cl)C[C@H]1C(=O)NCc1nc-2oc1C.

What is the InChIKey of 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide?

The InChIKey is FJTNPGNMCYPOIP-BLFHIAQRSA-N. The full InChI is InChI=1S/C35H36ClN5O9S/c1-19-35(45)41-18-23(40-51(46,47)31-7-5-4-6-24(31)36)16-26(41)33(44)37-17-25-20(2)49-34(39-25)22-10-12-28(30(15-22)48-3)50-29-14-21(8-11-27(29)42)9-13-32(43)38-19/h4-8,10-12,14-15,19,23,26,40,42H,9,13,16-18H2,1-3H3,(H,37,44)(H,38,43)/t19-,23+,26+/m1/s1.

What are the key properties of 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide?

2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide has a molecular weight of 738.22 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(9S,11S,15R)-23-hydroxy-27-methoxy-4,15-dimethyl-8,14,17-trioxo-3,25-dioxa-7,13,16,32-tetrazapentacyclo[24.2.2.12,5.120,24.09,13]dotriaconta-1(28),2(32),4,20(31),21,23,26,29-octaen-11-yl]benzenesulfonamide is sourced from PubChem (CID 162636646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).