2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C34H43FN4O6S — CID 178075984

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(CCOCCOC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1F
InChIInChI=1S/C34H43FN4O6S/c1-5-6-13-31-36-34(15-9-10-16-34)33(40)39(31)22-26-20-25(14-17-44-19-18-43-4)28(21-29(26)35)27-11-7-8-12-30(27)46(41,42)38-32-23(2)24(3)45-37-32/h7-8,11-12,20-21H,5-6,9-10,13-19,22H2,1-4H3,(H,37,38)
InChIKeyKWUKTQFWRBTZNN-UHFFFAOYSA-N
MW654.81 g/mol
LogP6.35
Rot. Bonds15

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 178075984) has the molecular formula C34H43FN4O6S and a molecular weight of 654.81 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID178075984
Molecular FormulaC34H43FN4O6S
Molecular Weight654.81 g/mol
Exact Mass654.29
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(CCOCCOC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1F
InChIInChI=1S/C34H43FN4O6S/c1-5-6-13-31-36-34(15-9-10-16-34)33(40)39(31)22-26-20-25(14-17-44-19-18-43-4)28(21-29(26)35)27-11-7-8-12-30(27)46(41,42)38-32-23(2)24(3)45-37-32/h7-8,11-12,20-21H,5-6,9-10,13-19,22H2,1-4H3,(H,37,38)
InChIKeyKWUKTQFWRBTZNN-UHFFFAOYSA-N
XLogP6.35
TPSA123.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 178075984) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(CCOCCOC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1F.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is KWUKTQFWRBTZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O6S/c1-5-6-13-31-36-34(15-9-10-16-34)33(40)39(31)22-26-20-25(14-17-44-19-18-43-4)28(21-29(26)35)27-11-7-8-12-30(27)46(41,42)38-32-23(2)24(3)45-37-32/h7-8,11-12,20-21H,5-6,9-10,13-19,22H2,1-4H3,(H,37,38).
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 654.81 g/mol, XLogP of 6.35, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-[2-(2-methoxyethoxy)ethyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 178075984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).