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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide

C37H46N6O4S — CID 59102473

IUPAC2-[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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ncc(C)nc2C)c(CN2CCC(C)(C)C2=O)c1
InChIInChI=1S/C37H46N6O4S/c1-6-7-14-32-40-37(17-10-11-18-37)35(45)43(32)23-27-15-16-29(28(21-27)24-42-20-19-36(4,5)34(42)44)30-12-8-9-13-31(30)48(46,47)41-33-26(3)39-25(2)22-38-33/h8-9,12-13,15-16,21-22H,6-7,10-11,14,17-20,23-24H2,1-5H3,(H,38,41)
InChIKeyHAGXPILUSPQKQE-UHFFFAOYSA-N
MW670.88 g/mol
LogP6.56
Rot. Bonds11

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-(3,5-dimethylpyrazin-2-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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide (PubChem CID 59102473) has the molecular formula C37H46N6O4S and a molecular weight of 670.88 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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide
PubChem CID59102473
Molecular FormulaC37H46N6O4S
Molecular Weight670.88 g/mol
Exact Mass670.33
IUPAC Name2-[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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ncc(C)nc2C)c(CN2CCC(C)(C)C2=O)c1
InChIInChI=1S/C37H46N6O4S/c1-6-7-14-32-40-37(17-10-11-18-37)35(45)43(32)23-27-15-16-29(28(21-27)24-42-20-19-36(4,5)34(42)44)30-12-8-9-13-31(30)48(46,47)41-33-26(3)39-25(2)22-38-33/h8-9,12-13,15-16,21-22H,6-7,10-11,14,17-20,23-24H2,1-5H3,(H,38,41)
InChIKeyHAGXPILUSPQKQE-UHFFFAOYSA-N
XLogP6.56
TPSA124.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.88
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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-(3,5-dimethylpyrazin-2-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-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]phenyl]-N-(3,5-dimethylpyrazin-2-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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide (CID 59102473) 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-(3,5-dimethylpyrazin-2-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-(3,5-dimethylpyrazin-2-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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ncc(C)nc2C)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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide?
The InChIKey is HAGXPILUSPQKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O4S/c1-6-7-14-32-40-37(17-10-11-18-37)35(45)43(32)23-27-15-16-29(28(21-27)24-42-20-19-36(4,5)34(42)44)30-12-8-9-13-31(30)48(46,47)41-33-26(3)39-25(2)22-38-33/h8-9,12-13,15-16,21-22H,6-7,10-11,14,17-20,23-24H2,1-5H3,(H,38,41).
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-(3,5-dimethylpyrazin-2-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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide has a molecular weight of 670.88 g/mol, XLogP of 6.56, 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-(3,5-dimethylpyrazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 59102473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).