2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide

C47H47ClN2OS2 — CID 68637331

IUPAC2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESO=C(CNCC(CCl)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H47ClN2OS2/c48-35-38(31-33-52-46(39-19-7-1-8-20-39,40-21-9-2-10-22-40)41-23-11-3-12-24-41)36-49-37-45(51)50-32-34-53-47(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-30,38,49H,31-37H2,(H,50,51)
InChIKeySXEBWYHKNXYCOW-UHFFFAOYSA-N
MW755.49 g/mol
LogP10.39
Rot. Bonds19

About 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide

2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 68637331) has the molecular formula C47H47ClN2OS2 and a molecular weight of 755.49 g/mol. Its IUPAC name is 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID68637331
Molecular FormulaC47H47ClN2OS2
Molecular Weight755.49 g/mol
Exact Mass754.28
IUPAC Name2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESO=C(CNCC(CCl)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H47ClN2OS2/c48-35-38(31-33-52-46(39-19-7-1-8-20-39,40-21-9-2-10-22-40)41-23-11-3-12-24-41)36-49-37-45(51)50-32-34-53-47(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-30,38,49H,31-37H2,(H,50,51)
InChIKeySXEBWYHKNXYCOW-UHFFFAOYSA-N
XLogP10.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.49
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(2-sulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
CID 89114679
2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
2-(2-tritylsulfanylethylamino)acetamide
CID 140602369
ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
CID 70282038
2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11828805
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea
CID 88655663
methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
CID 10628965
N-acetyl-2-tritylsulfanylacetamide
CID 12837901
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(5-tritylsulfanylpentylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71533816
tert-butyl (2S)-2-amino-5-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-(2-tritylsulfanylethylamino)pentan-2-yl]amino]-5-oxopentanoate
CID 137456281
2-[[4-[[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 72545824

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide (CID 68637331) is 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide is O=C(CNCC(CCl)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is SXEBWYHKNXYCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47ClN2OS2/c48-35-38(31-33-52-46(39-19-7-1-8-20-39,40-21-9-2-10-22-40)41-23-11-3-12-24-41)36-49-37-45(51)50-32-34-53-47(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44/h1-30,38,49H,31-37H2,(H,50,51).
What are the key properties of 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 755.49 g/mol, XLogP of 10.39, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 68637331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).