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

C30H36N4O4S — CID 154326911

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(C)c2noc(C)c2C)cc1
InChIInChI=1S/C30H36N4O4S/c1-5-6-13-27-31-30(18-9-10-19-30)29(35)34(27)20-23-14-16-24(17-15-23)25-11-7-8-12-26(25)39(36,37)33(4)28-21(2)22(3)38-32-28/h7-8,11-12,14-17H,5-6,9-10,13,18-20H2,1-4H3
InChIKeyKSGKOKPBZBHCDZ-UHFFFAOYSA-N
MW548.71 g/mol
LogP6.03
Rot. Bonds9

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

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide (PubChem CID 154326911) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide
PubChem CID154326911
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(C)c2noc(C)c2C)cc1
InChIInChI=1S/C30H36N4O4S/c1-5-6-13-27-31-30(18-9-10-19-30)29(35)34(27)20-23-14-16-24(17-15-23)25-11-7-8-12-26(25)39(36,37)33(4)28-21(2)22(3)38-32-28/h7-8,11-12,14-17H,5-6,9-10,13,18-20H2,1-4H3
InChIKeyKSGKOKPBZBHCDZ-UHFFFAOYSA-N
XLogP6.03
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(2-methoxyethoxymethyl)benzenesulfonamide
CID 11072213
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-[(3R)-4,5-dimethyl-2,3-dihydro-1,2-oxazol-3-yl]benzenesulfonamide
CID 59985270
2-butyl-3-[(4-methylphenyl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 58663241
2-[4-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353546
2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]-N,N-dimethylacetamide
CID 171572204
N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide
CID 54470438
2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 142933033
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-ethylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574784
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138144
ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
CID 59138086
2-butyl-3-[[4-[2-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 145150164
N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide
CID 89030518

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]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide (CID 154326911) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)N(C)c2noc(C)c2C)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide?
The InChIKey is KSGKOKPBZBHCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-5-6-13-27-31-30(18-9-10-19-30)29(35)34(27)20-23-14-16-24(17-15-23)25-11-7-8-12-26(25)39(36,37)33(4)28-21(2)22(3)38-32-28/h7-8,11-12,14-17H,5-6,9-10,13,18-20H2,1-4H3.
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide has a molecular weight of 548.71 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 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]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 154326911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).