2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide

C39H51N5O6S — CID 170414112

IUPAC2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide
SMILESCCCCC1=NC2(CCN(C(=O)C3CCCCC3)CC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C39H51N5O6S/c1-5-7-17-35-40-39(20-22-43(23-21-39)37(45)30-13-9-8-10-14-30)38(46)44(35)25-29-18-19-32(31(24-29)26-49-6-2)33-15-11-12-16-34(33)51(47,48)42-36-27(3)28(4)50-41-36/h11-12,15-16,18-19,24,30H,5-10,13-14,17,20-23,25-26H2,1-4H3,(H,41,42)
InChIKeyMUSBQKVTNBHJGY-UHFFFAOYSA-N
MW717.93 g/mol
LogP7.17
Rot. Bonds13

About 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide

2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide (PubChem CID 170414112) has the molecular formula C39H51N5O6S and a molecular weight of 717.93 g/mol. Its IUPAC name is 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide
PubChem CID170414112
Molecular FormulaC39H51N5O6S
Molecular Weight717.93 g/mol
Exact Mass717.36
IUPAC Name2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide
SMILESCCCCC1=NC2(CCN(C(=O)C3CCCCC3)CC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C39H51N5O6S/c1-5-7-17-35-40-39(20-22-43(23-21-39)37(45)30-13-9-8-10-14-30)38(46)44(35)25-29-18-19-32(31(24-29)26-49-6-2)33-15-11-12-16-34(33)51(47,48)42-36-27(3)28(4)50-41-36/h11-12,15-16,18-19,24,30H,5-10,13-14,17,20-23,25-26H2,1-4H3,(H,41,42)
InChIKeyMUSBQKVTNBHJGY-UHFFFAOYSA-N
XLogP7.17
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.93
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide?
The IUPAC name of 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide (CID 170414112) is 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide.
What is the SMILES notation for 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide?
The canonical SMILES for 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide is CCCCC1=NC2(CCN(C(=O)C3CCCCC3)CC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide?
The InChIKey is MUSBQKVTNBHJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O6S/c1-5-7-17-35-40-39(20-22-43(23-21-39)37(45)30-13-9-8-10-14-30)38(46)44(35)25-29-18-19-32(31(24-29)26-49-6-2)33-15-11-12-16-34(33)51(47,48)42-36-27(3)28(4)50-41-36/h11-12,15-16,18-19,24,30H,5-10,13-14,17,20-23,25-26H2,1-4H3,(H,41,42).
What are the key properties of 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide?
2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide has a molecular weight of 717.93 g/mol, XLogP of 7.17, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-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)benzenesulfonamide is sourced from PubChem (CID 170414112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).