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

C35H43N5O5S — CID 22574777

About 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-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-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 22574777) has the molecular formula C35H43N5O5S and a molecular weight of 645.83 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-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 22574777
• Molecular Formula: C35H43N5O5S
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.30
• IUPAC Name: 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2cc(C)no2)c(CN2CCC(C)(C)C2=O)c1
• InChI: InChI=1S/C35H43N5O5S/c1-5-6-13-30-36-35(16-9-10-17-35)33(42)40(30)22-25-14-15-27(26(21-25)23-39-19-18-34(3,4)32(39)41)28-11-7-8-12-29(28)46(43,44)38-31-20-24(2)37-45-31/h7-8,11-12,14-15,20-21,38H,5-6,9-10,13,16-19,22-23H2,1-4H3
• InChIKey: CIUJXZOBCAOEOC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 125.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-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-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 22574777) is 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-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-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-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-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2cc(C)no2)c(CN2CCC(C)(C)C2=O)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-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide?

The InChIKey is CIUJXZOBCAOEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5S/c1-5-6-13-30-36-35(16-9-10-17-35)33(42)40(30)22-25-14-15-27(26(21-25)23-39-19-18-34(3,4)32(39)41)28-11-7-8-12-29(28)46(43,44)38-31-20-24(2)37-45-31/h7-8,11-12,14-15,20-21,38H,5-6,9-10,13,16-19,22-23H2,1-4H3.

What are the key properties of 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-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-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 645.83 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 22574777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).