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

C32H37FN4O6S — CID 178075976

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(C=O)c(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)cc1F
InChIInChI=1S/C32H37FN4O6S/c1-5-6-13-29-34-32(14-9-10-15-32)31(39)36(29)18-23-16-24(19-38)26(17-27(23)33)25-11-7-8-12-28(25)44(40,41)37(20-42-4)30-21(2)22(3)43-35-30/h7-8,11-12,16-17,19H,5-6,9-10,13-15,18,20H2,1-4H3
InChIKeyDXYKXRWXTYGZJR-UHFFFAOYSA-N
MW624.74 g/mol
LogP5.95
Rot. Bonds12

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 178075976) has the molecular formula C32H37FN4O6S and a molecular weight of 624.74 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-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
PubChem CID178075976
Molecular FormulaC32H37FN4O6S
Molecular Weight624.74 g/mol
Exact Mass624.24
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(C=O)c(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)cc1F
InChIInChI=1S/C32H37FN4O6S/c1-5-6-13-29-34-32(14-9-10-15-32)31(39)36(29)18-23-16-24(19-38)26(17-27(23)33)25-11-7-8-12-28(25)44(40,41)37(20-42-4)30-21(2)22(3)43-35-30/h7-8,11-12,16-17,19H,5-6,9-10,13-15,18,20H2,1-4H3
InChIKeyDXYKXRWXTYGZJR-UHFFFAOYSA-N
XLogP5.95
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)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-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)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-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide (CID 178075976) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)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-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)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-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(C=O)c(-c2ccccc2S(=O)(=O)N(COC)c2noc(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-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is DXYKXRWXTYGZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O6S/c1-5-6-13-29-34-32(14-9-10-15-32)31(39)36(29)18-23-16-24(19-38)26(17-27(23)33)25-11-7-8-12-28(25)44(40,41)37(20-42-4)30-21(2)22(3)43-35-30/h7-8,11-12,16-17,19H,5-6,9-10,13-15,18,20H2,1-4H3.
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-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-5-fluoro-2-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 624.74 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 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-formylphenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 178075976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).