[2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate

C71H76FN5O6S3 — CID 169005979

IUPAC[2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate
SMILESCC(C)(C)C(CCN(CCOCCCCOCc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(COC(N)=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C71H76FN5O6S3/c1-68(2,3)69(54-83-67(73)78,85-71(59-30-16-7-17-31-59,60-32-18-8-19-33-60)61-34-20-9-21-35-61)44-45-76(47-51-84-70(56-24-10-4-11-25-56,57-26-12-5-13-27-57)58-28-14-6-15-29-58)46-50-81-48-22-23-49-82-53-63-52-66(55-36-38-62(72)39-37-55)77(75-63)64-40-42-65(43-41-64)86(74,79)80/h4-21,24-43,52H,22-23,44-51,53-54H2,1-3H3,(H2,73,78)(H2,74,79,80)
InChIKeyRITDNHJCWNBLCP-UHFFFAOYSA-N
MW1210.62 g/mol
LogP14.66
Rot. Bonds30

About [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate

[2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate (PubChem CID 169005979) has the molecular formula C71H76FN5O6S3 and a molecular weight of 1210.62 g/mol. Its IUPAC name is [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate.

Molecular Properties

Compound Name[2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate
PubChem CID169005979
Molecular FormulaC71H76FN5O6S3
Molecular Weight1210.62 g/mol
Exact Mass1209.49
IUPAC Name[2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate
SMILESCC(C)(C)C(CCN(CCOCCCCOCc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(COC(N)=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C71H76FN5O6S3/c1-68(2,3)69(54-83-67(73)78,85-71(59-30-16-7-17-31-59,60-32-18-8-19-33-60)61-34-20-9-21-35-61)44-45-76(47-51-84-70(56-24-10-4-11-25-56,57-26-12-5-13-27-57)58-28-14-6-15-29-58)46-50-81-48-22-23-49-82-53-63-52-66(55-36-38-62(72)39-37-55)77(75-63)64-40-42-65(43-41-64)86(74,79)80/h4-21,24-43,52H,22-23,44-51,53-54H2,1-3H3,(H2,73,78)(H2,74,79,80)
InChIKeyRITDNHJCWNBLCP-UHFFFAOYSA-N
XLogP14.66
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.62
LogP ≤ 514.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate
CID 163249411
N-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl]cyclopentanecarboxamide
CID 163249475
2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper
CID 171654901
2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride
CID 169005983
3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate
CID 68818610
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CID 139817988
1-hydroxy-1-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]urea
CID 87973346
4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide
CID 164990885
3-[[1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methoxy]propan-1-ol
CID 10251337
1-methyl-1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]urea
CID 22315588
4-[3-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
CID 118855485
2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetic acid
CID 12052546

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate?
The IUPAC name of [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate (CID 169005979) is [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate.
What is the SMILES notation for [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate?
The canonical SMILES for [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate is CC(C)(C)C(CCN(CCOCCCCOCc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)(COC(N)=O)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate?
The InChIKey is RITDNHJCWNBLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H76FN5O6S3/c1-68(2,3)69(54-83-67(73)78,85-71(59-30-16-7-17-31-59,60-32-18-8-19-33-60)61-34-20-9-21-35-61)44-45-76(47-51-84-70(56-24-10-4-11-25-56,57-26-12-5-13-27-57)58-28-14-6-15-29-58)46-50-81-48-22-23-49-82-53-63-52-66(55-36-38-62(72)39-37-55)77(75-63)64-40-42-65(43-41-64)86(74,79)80/h4-21,24-43,52H,22-23,44-51,53-54H2,1-3H3,(H2,73,78)(H2,74,79,80).
What are the key properties of [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate?
[2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate has a molecular weight of 1210.62 g/mol, XLogP of 14.66, 30 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate is sourced from PubChem (CID 169005979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).