2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide

C31H39N3O5S — CID 171572153

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C2CC2)c(COCC)c1
InChIInChI=1S/C31H39N3O5S/c1-3-5-12-28-32-31(17-8-9-18-31)30(36)34(28)20-22-13-16-25(23(19-22)21-39-4-2)26-10-6-7-11-27(26)29(35)33-40(37,38)24-14-15-24/h6-7,10-11,13,16,19,24H,3-5,8-9,12,14-15,17-18,20-21H2,1-2H3,(H,33,35)
InChIKeyLZJDRMFSSXSSMA-UHFFFAOYSA-N
MW565.74 g/mol
LogP5.36
Rot. Bonds12

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide (PubChem CID 171572153) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide
PubChem CID171572153
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C2CC2)c(COCC)c1
InChIInChI=1S/C31H39N3O5S/c1-3-5-12-28-32-31(17-8-9-18-31)30(36)34(28)20-22-13-16-25(23(19-22)21-39-4-2)26-10-6-7-11-27(26)29(35)33-40(37,38)24-14-15-24/h6-7,10-11,13,16,19,24H,3-5,8-9,12,14-15,17-18,20-21H2,1-2H3,(H,33,35)
InChIKeyLZJDRMFSSXSSMA-UHFFFAOYSA-N
XLogP5.36
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide
CID 174348205
CID 174043904
CID 174043904
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
(5S)-2'-butyl-3'-[[3-(ethoxymethyl)-4-[2-(phenylsulfamoylamino)phenyl]phenyl]methyl]spiro[bicyclo[3.1.0]hexane-3,5'-imidazole]-4'-one
CID 176721424
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4,5-dimethoxybenzenesulfonamide
CID 22574677
2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414527
3-[[3-(bromomethyl)-4-(2-sulfanylphenyl)phenyl]methyl]-2-butyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 174349224
2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 170592100
2-[4-[(8-butyl-6-oxo-7,9-diazadispiro[2.1.45.13]dec-8-en-7-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 176721426
2-[4-[[2-(cyclobutylmethyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414760
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
ethyl N-[2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]ethyl]carbamate
CID 69179977

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-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide?
The IUPAC name of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide (CID 171572153) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide.
What is the SMILES notation for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide?
The canonical SMILES for 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C2CC2)c(COCC)c1.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide?
The InChIKey is LZJDRMFSSXSSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-3-5-12-28-32-31(17-8-9-18-31)30(36)34(28)20-22-13-16-25(23(19-22)21-39-4-2)26-10-6-7-11-27(26)29(35)33-40(37,38)24-14-15-24/h6-7,10-11,13,16,19,24H,3-5,8-9,12,14-15,17-18,20-21H2,1-2H3,(H,33,35).
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide?
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide has a molecular weight of 565.74 g/mol, XLogP of 5.36, 12 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-(ethoxymethyl)phenyl]-N-cyclopropylsulfonylbenzamide is sourced from PubChem (CID 171572153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).