butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate

C26H35FN4O6S2 — CID 175797451

IUPACbutyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
SMILESCCCCOC(=O)N1CCC12CCN(c1c(F)cccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C26H35FN4O6S2/c1-4-5-19-37-25(32)31-18-15-26(31)13-16-30(17-14-26)24-22(27)7-6-8-23(24)28-38(33,34)20-9-11-21(12-10-20)39(35,36)29(2)3/h6-12,28H,4-5,13-19H2,1-3H3
InChIKeyMLSJXSOXWUFJOB-UHFFFAOYSA-N
MW582.72 g/mol
LogP3.86
Rot. Bonds9

About butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate

butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate (PubChem CID 175797451) has the molecular formula C26H35FN4O6S2 and a molecular weight of 582.72 g/mol. Its IUPAC name is butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate.

Molecular Properties

Compound Namebutyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
PubChem CID175797451
Molecular FormulaC26H35FN4O6S2
Molecular Weight582.72 g/mol
Exact Mass582.20
IUPAC Namebutyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
SMILESCCCCOC(=O)N1CCC12CCN(c1c(F)cccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C26H35FN4O6S2/c1-4-5-19-37-25(32)31-18-15-26(31)13-16-30(17-14-26)24-22(27)7-6-8-23(24)28-38(33,34)20-9-11-21(12-10-20)39(35,36)29(2)3/h6-12,28H,4-5,13-19H2,1-3H3
InChIKeyMLSJXSOXWUFJOB-UHFFFAOYSA-N
XLogP3.86
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?
The IUPAC name of butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate (CID 175797451) is butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate.
What is the SMILES notation for butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?
The canonical SMILES for butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate is CCCCOC(=O)N1CCC12CCN(c1c(F)cccc1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2.
What is the InChIKey of butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?
The InChIKey is MLSJXSOXWUFJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O6S2/c1-4-5-19-37-25(32)31-18-15-26(31)13-16-30(17-14-26)24-22(27)7-6-8-23(24)28-38(33,34)20-9-11-21(12-10-20)39(35,36)29(2)3/h6-12,28H,4-5,13-19H2,1-3H3.
What are the key properties of butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?
butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate has a molecular weight of 582.72 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[2-[[4-(dimethylsulfamoyl)phenyl]sulfonylamino]-6-fluorophenyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate is sourced from PubChem (CID 175797451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).