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

C32H37F3N4O4S — CID 22574685

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCC(F)(F)F)c1
InChIInChI=1S/C32H37F3N4O4S/c1-4-5-12-28-36-31(16-8-9-17-31)30(40)39(28)20-23-13-14-25(24(19-23)15-18-32(33,34)35)26-10-6-7-11-27(26)44(41,42)38-29-21(2)22(3)37-43-29/h6-7,10-11,13-14,19,38H,4-5,8-9,12,15-18,20H2,1-3H3
InChIKeyWCKANHZQOKMQNP-UHFFFAOYSA-N
MW630.73 g/mol
LogP7.50
Rot. Bonds11

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 22574685) has the molecular formula C32H37F3N4O4S and a molecular weight of 630.73 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID22574685
Molecular FormulaC32H37F3N4O4S
Molecular Weight630.73 g/mol
Exact Mass630.25
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCC(F)(F)F)c1
InChIInChI=1S/C32H37F3N4O4S/c1-4-5-12-28-36-31(16-8-9-17-31)30(40)39(28)20-23-13-14-25(24(19-23)15-18-32(33,34)35)26-10-6-7-11-27(26)44(41,42)38-29-21(2)22(3)37-43-29/h6-7,10-11,13-14,19,38H,4-5,8-9,12,15-18,20H2,1-3H3
InChIKeyWCKANHZQOKMQNP-UHFFFAOYSA-N
XLogP7.50
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-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]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 22574685) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-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]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CCC(F)(F)F)c1.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is WCKANHZQOKMQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O4S/c1-4-5-12-28-36-31(16-8-9-17-31)30(40)39(28)20-23-13-14-25(24(19-23)15-18-32(33,34)35)26-10-6-7-11-27(26)44(41,42)38-29-21(2)22(3)37-43-29/h6-7,10-11,13-14,19,38H,4-5,8-9,12,15-18,20H2,1-3H3.
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 630.73 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-(3,3,3-trifluoropropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 22574685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).