2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide

C67H64BrN3O2S3 — CID 22046612

IUPAC2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
SMILESO=C(CBr)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2.C23H22BrNOS/c47-42(46-32-34-49-44(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)35-45-31-33-48-43(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38;24-18-22(26)25-16-17-27-23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-30,45H,31-35H2,(H,46,47);1-15H,16-18H2,(H,25,26)
InChIKeyXMVVUQGXJJHJAO-UHFFFAOYSA-N
MW1119.37 g/mol
LogP14.37
Rot. Bonds24

About 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide

2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide (PubChem CID 22046612) has the molecular formula C67H64BrN3O2S3 and a molecular weight of 1119.37 g/mol. Its IUPAC name is 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide.

Molecular Properties

Compound Name2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
PubChem CID22046612
Molecular FormulaC67H64BrN3O2S3
Molecular Weight1119.37 g/mol
Exact Mass1117.33
IUPAC Name2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
SMILESO=C(CBr)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2OS2.C23H22BrNOS/c47-42(46-32-34-49-44(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)35-45-31-33-48-43(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38;24-18-22(26)25-16-17-27-23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-30,45H,31-35H2,(H,46,47);1-15H,16-18H2,(H,25,26)
InChIKeyXMVVUQGXJJHJAO-UHFFFAOYSA-N
XLogP14.37
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.37
LogP ≤ 514.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide?
The IUPAC name of 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide (CID 22046612) is 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide.
What is the SMILES notation for 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide?
The canonical SMILES for 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide is O=C(CBr)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CNCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide?
The InChIKey is XMVVUQGXJJHJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2OS2.C23H22BrNOS/c47-42(46-32-34-49-44(39-25-13-4-14-26-39,40-27-15-5-16-28-40)41-29-17-6-18-30-41)35-45-31-33-48-43(36-19-7-1-8-20-36,37-21-9-2-10-22-37)38-23-11-3-12-24-38;24-18-22(26)25-16-17-27-23(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-30,45H,31-35H2,(H,46,47);1-15H,16-18H2,(H,25,26).
What are the key properties of 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide?
2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide has a molecular weight of 1119.37 g/mol, XLogP of 14.37, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-tritylsulfanylethyl)acetamide;N-(2-tritylsulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide is sourced from PubChem (CID 22046612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).