21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene

C41H37BrF2N6O3S2 — CID 171077646

About 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene

21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene (PubChem CID 171077646) has the molecular formula C41H37BrF2N6O3S2 and a molecular weight of 843.82 g/mol. Its IUPAC name is 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene.

Molecular Properties

• Compound Name: 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
• PubChem CID: 171077646
• Molecular Formula: C41H37BrF2N6O3S2
• Molecular Weight: 843.82 g/mol
• Exact Mass: 842.15
• IUPAC Name: 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
• SMILES: Cn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3c(ccn3S(=O)(=O)c3ccccc3)c1Cn1cc(cn1)C(C)(C)CSCCC2(C)c1cccc(Br)c1
• InChI: InChI=1S/C41H37BrF2N6O3S2/c1-40(2)25-54-18-16-41(3,26-9-8-10-28(42)19-26)39-46-38(48(4)47-39)32-20-29(13-14-34(32)43)53-37-33(24-49-23-27(40)22-45-49)31-15-17-50(36(31)21-35(37)44)55(51,52)30-11-6-5-7-12-30/h5-15,17,19-23H,16,18,24-25H2,1-4H3
• InChIKey: KLHHWQFLDLPXME-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 96.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.82
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?

The IUPAC name of 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene (CID 171077646) is 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene.

What is the SMILES notation for 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?

The canonical SMILES for 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene is Cn1nc2nc1-c1cc(ccc1F)Oc1c(F)cc3c(ccn3S(=O)(=O)c3ccccc3)c1Cn1cc(cn1)C(C)(C)CSCCC2(C)c1cccc(Br)c1.

What is the InChIKey of 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?

The InChIKey is KLHHWQFLDLPXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37BrF2N6O3S2/c1-40(2)25-54-18-16-41(3,26-9-8-10-28(42)19-26)39-46-38(48(4)47-39)32-20-29(13-14-34(32)43)53-37-33(24-49-23-27(40)22-45-49)31-15-17-50(36(31)21-35(37)44)55(51,52)30-11-6-5-7-12-30/h5-15,17,19-23H,16,18,24-25H2,1-4H3.

What are the key properties of 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?

21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene has a molecular weight of 843.82 g/mol, XLogP of 9.47, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(benzenesulfonyl)-6-(3-bromophenyl)-24,30-difluoro-3,6,11,11-tetramethyl-26-oxa-9-thia-3,4,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene is sourced from PubChem (CID 171077646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).