2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide

C44H45Cl2N3O7S — CID 130422858

About 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide

2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide (PubChem CID 130422858) has the molecular formula C44H45Cl2N3O7S and a molecular weight of 830.83 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide
• PubChem CID: 130422858
• Molecular Formula: C44H45Cl2N3O7S
• Molecular Weight: 830.83 g/mol
• Exact Mass: 829.24
• IUPAC Name: 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide
• SMILES: COc1cc(NS(=O)c2ccc(Cl)cc2Cl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C44H45Cl2N3O7S/c1-48-15-13-26-19-36(51-3)39-23-31(26)34(48)17-25-7-10-30(11-8-25)55-38-21-28(33(24-37(38)52-4)47-57(50)41-12-9-29(45)22-32(41)46)18-35-42-27(14-16-49(35)2)20-40(53-5)43(54-6)44(42)56-39/h7-12,19-24,34-35,47H,13-18H2,1-6H3/t34-,35-,57?/m0/s1
• InChIKey: FCHIGRFHOZXGHQ-HAVJPGSPSA-N
• XLogP: 9.60
• TPSA: 90.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.83
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide?

The IUPAC name of 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide (CID 130422858) is 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide.

What is the SMILES notation for 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide?

The canonical SMILES for 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide is COc1cc(NS(=O)c2ccc(Cl)cc2Cl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3.

What is the InChIKey of 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide?

The InChIKey is FCHIGRFHOZXGHQ-HAVJPGSPSA-N. The full InChI is InChI=1S/C44H45Cl2N3O7S/c1-48-15-13-26-19-36(51-3)39-23-31(26)34(48)17-25-7-10-30(11-8-25)55-38-21-28(33(24-37(38)52-4)47-57(50)41-12-9-29(45)22-32(41)46)18-35-42-27(14-16-49(35)2)20-40(53-5)43(54-6)44(42)56-39/h7-12,19-24,34-35,47H,13-18H2,1-6H3/t34-,35-,57?/m0/s1.

What are the key properties of 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide?

2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide has a molecular weight of 830.83 g/mol, XLogP of 9.60, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide is sourced from PubChem (CID 130422858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).