bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate

C58H65F2N3O14S3 — CID 163747598

IUPACbis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate
SMILESCC(C)(C)OC(=O)CC#Cc1ccc(S(N)(=O)=O)cc1.CC(C)(C)OC(=O)CCCC#Cc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCC#Cc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/2C22H24FNO5S.C14H17NO4S/c2*1-22(2,3)29-21(25)8-6-4-5-7-16-15-18(11-14-20(16)23)28-17-9-12-19(13-10-17)30(24,26)27;1-14(2,3)19-13(16)6-4-5-11-7-9-12(10-8-11)20(15,17)18/h2*9-15H,4,6,8H2,1-3H3,(H2,24,26,27);7-10H,6H2,1-3H3,(H2,15,17,18)
InChIKeyLNEWUNSUSINSBW-UHFFFAOYSA-N
MW1162.36 g/mol
LogP9.68
Rot. Bonds14

About bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate

bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate (PubChem CID 163747598) has the molecular formula C58H65F2N3O14S3 and a molecular weight of 1162.36 g/mol. Its IUPAC name is bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate.

Molecular Properties

Compound Namebis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate
PubChem CID163747598
Molecular FormulaC58H65F2N3O14S3
Molecular Weight1162.36 g/mol
Exact Mass1161.36
IUPAC Namebis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate
SMILESCC(C)(C)OC(=O)CC#Cc1ccc(S(N)(=O)=O)cc1.CC(C)(C)OC(=O)CCCC#Cc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCC#Cc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F
InChIInChI=1S/2C22H24FNO5S.C14H17NO4S/c2*1-22(2,3)29-21(25)8-6-4-5-7-16-15-18(11-14-20(16)23)28-17-9-12-19(13-10-17)30(24,26)27;1-14(2,3)19-13(16)6-4-5-11-7-9-12(10-8-11)20(15,17)18/h2*9-15H,4,6,8H2,1-3H3,(H2,24,26,27);7-10H,6H2,1-3H3,(H2,15,17,18)
InChIKeyLNEWUNSUSINSBW-UHFFFAOYSA-N
XLogP9.68
TPSA277.84 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.36
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-11-ynoate
CID 177304674
tert-butyl 6-[4-[(4-sulfamoylphenoxy)methyl]phenyl]hex-5-ynoate
CID 162776481
tert-butyl 14-[4-[(4-sulfamoylphenyl)methoxy]phenyl]tetradec-13-ynoate
CID 177304664
tert-butyl 10-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]dec-9-ynoate
CID 177304673
tris(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hexanoate);tert-butyl 6-[4-[2-(4-sulfamoylphenoxy)ethyl]phenyl]hexanoate;bis(tert-butyl 6-(3-sulfamoylphenyl)hexanoate);tert-butyl 6-[4-[(4-sulfamoylphenyl)methoxy]phenyl]hexanoate;tert-butyl 3-(4-sulfamoylphenyl)propanoate
CID 162255451
tert-butyl 16-(2-fluoro-4-sulfamoylphenoxy)hexadecanoate
CID 170650743
tert-butyl 12-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]dodec-2-enoate
CID 170650713
2-[[4-[4-fluoro-3-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecyl]phenoxy]phenyl]sulfonylamino]pyrimidine-5-carboxylic acid
CID 170650751
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901
2-[[[4-[4-fluoro-3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenoxy]phenyl]sulfonylamino]methyl]pyrimidine-5-carboxylic acid
CID 162776485
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate?
The IUPAC name of bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate (CID 163747598) is bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate.
What is the SMILES notation for bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate?
The canonical SMILES for bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate is CC(C)(C)OC(=O)CC#Cc1ccc(S(N)(=O)=O)cc1.CC(C)(C)OC(=O)CCCC#Cc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.CC(C)(C)OC(=O)CCCC#Cc1cc(Oc2ccc(S(N)(=O)=O)cc2)ccc1F.
What is the InChIKey of bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate?
The InChIKey is LNEWUNSUSINSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24FNO5S.C14H17NO4S/c2*1-22(2,3)29-21(25)8-6-4-5-7-16-15-18(11-14-20(16)23)28-17-9-12-19(13-10-17)30(24,26)27;1-14(2,3)19-13(16)6-4-5-11-7-9-12(10-8-11)20(15,17)18/h2*9-15H,4,6,8H2,1-3H3,(H2,24,26,27);7-10H,6H2,1-3H3,(H2,15,17,18).
What are the key properties of bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate?
bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate has a molecular weight of 1162.36 g/mol, XLogP of 9.68, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 6-[2-fluoro-5-(4-sulfamoylphenoxy)phenyl]hex-5-ynoate);tert-butyl 4-(4-sulfamoylphenyl)but-3-ynoate is sourced from PubChem (CID 163747598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).