N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide

C38H49BrN2O5S2Si — CID 25146207

IUPACN-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C=C=CCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(Br)c23)CO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C38H49BrN2O5S2Si/c1-27(2)49(28(3)4,29(5)6)46-26-32(24-40-47(42,43)34-20-16-30(7)17-21-34)12-9-10-13-33-25-41(37-15-11-14-36(39)38(33)37)48(44,45)35-22-18-31(8)19-23-35/h10-12,14-23,25,27-29,32,40H,13,24,26H2,1-8H3
InChIKeyBULVPGWLJSMNMZ-UHFFFAOYSA-N
MW785.94 g/mol
LogP9.30
Rot. Bonds15

About N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide

N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide (PubChem CID 25146207) has the molecular formula C38H49BrN2O5S2Si and a molecular weight of 785.94 g/mol. Its IUPAC name is N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide
PubChem CID25146207
Molecular FormulaC38H49BrN2O5S2Si
Molecular Weight785.94 g/mol
Exact Mass784.20
IUPAC NameN-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C=C=CCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(Br)c23)CO[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C38H49BrN2O5S2Si/c1-27(2)49(28(3)4,29(5)6)46-26-32(24-40-47(42,43)34-20-16-30(7)17-21-34)12-9-10-13-33-25-41(37-15-11-14-36(39)38(33)37)48(44,45)35-22-18-31(8)19-23-35/h10-12,14-23,25,27-29,32,40H,13,24,26H2,1-8H3
InChIKeyBULVPGWLJSMNMZ-UHFFFAOYSA-N
XLogP9.30
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.94
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide (CID 25146207) is N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C=C=CCc2cn(S(=O)(=O)c3ccc(C)cc3)c3cccc(Br)c23)CO[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide?
The InChIKey is BULVPGWLJSMNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49BrN2O5S2Si/c1-27(2)49(28(3)4,29(5)6)46-26-32(24-40-47(42,43)34-20-16-30(7)17-21-34)12-9-10-13-33-25-41(37-15-11-14-36(39)38(33)37)48(44,45)35-22-18-31(8)19-23-35/h10-12,14-23,25,27-29,32,40H,13,24,26H2,1-8H3.
What are the key properties of N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide?
N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide has a molecular weight of 785.94 g/mol, XLogP of 9.30, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[tri(propan-2-yl)silyloxymethyl]hexa-3,4-dienyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 25146207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).