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

C31H39N5O6S2 — CID 22574969

IUPAC2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(NS(=O)(=O)CC)c1
InChIInChI=1S/C31H39N5O6S2/c1-5-7-14-28-32-31(17-10-11-18-31)30(37)36(28)20-23-15-16-24(26(19-23)34-43(38,39)6-2)25-12-8-9-13-27(25)44(40,41)35-29-21(3)22(4)33-42-29/h8-9,12-13,15-16,19,34-35H,5-7,10-11,14,17-18,20H2,1-4H3
InChIKeyNERBSJMQDDZRQW-UHFFFAOYSA-N
MW641.82 g/mol
LogP5.76
Rot. Bonds12

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)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-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 22574969) has the molecular formula C31H39N5O6S2 and a molecular weight of 641.82 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)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-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID22574969
Molecular FormulaC31H39N5O6S2
Molecular Weight641.82 g/mol
Exact Mass641.23
IUPAC Name2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(NS(=O)(=O)CC)c1
InChIInChI=1S/C31H39N5O6S2/c1-5-7-14-28-32-31(17-10-11-18-31)30(37)36(28)20-23-15-16-24(26(19-23)34-43(38,39)6-2)25-12-8-9-13-27(25)44(40,41)35-29-21(3)22(4)33-42-29/h8-9,12-13,15-16,19,34-35H,5-7,10-11,14,17-18,20H2,1-4H3
InChIKeyNERBSJMQDDZRQW-UHFFFAOYSA-N
XLogP5.76
TPSA151.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)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-(ethylsulfonylamino)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-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 22574969) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)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-(ethylsulfonylamino)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-(ethylsulfonylamino)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(NS(=O)(=O)CC)c1.
What is the InChIKey of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is NERBSJMQDDZRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6S2/c1-5-7-14-28-32-31(17-10-11-18-31)30(37)36(28)20-23-15-16-24(26(19-23)34-43(38,39)6-2)25-12-8-9-13-27(25)44(40,41)35-29-21(3)22(4)33-42-29/h8-9,12-13,15-16,19,34-35H,5-7,10-11,14,17-18,20H2,1-4H3.
What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethylsulfonylamino)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-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 641.82 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 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]-2-(ethylsulfonylamino)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 22574969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).