2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

C24H25N5O4S — CID 55351708

IUPAC2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)NC3(CCc4ccccc4C3)C2=O)CC1
InChIInChI=1S/C24H25N5O4S/c25-16-20-7-3-4-8-21(20)34(32,33)28-13-11-27(12-14-28)17-29-22(30)24(26-23(29)31)10-9-18-5-1-2-6-19(18)15-24/h1-8H,9-15,17H2,(H,26,31)
InChIKeyGSVBVEUBXRELCW-UHFFFAOYSA-N
MW479.56 g/mol
LogP1.30
Rot. Bonds4

About 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 55351708) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID55351708
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)NC3(CCc4ccccc4C3)C2=O)CC1
InChIInChI=1S/C24H25N5O4S/c25-16-20-7-3-4-8-21(20)34(32,33)28-13-11-27(12-14-28)17-29-22(30)24(26-23(29)31)10-9-18-5-1-2-6-19(18)15-24/h1-8H,9-15,17H2,(H,26,31)
InChIKeyGSVBVEUBXRELCW-UHFFFAOYSA-N
XLogP1.30
TPSA113.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

3'-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55351934
3'-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55351936
3'-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 52941517
2-(4-prop-2-enylpiperazin-1-yl)sulfonylbenzonitrile
CID 9255054
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 51294854
3'-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55463922
2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]phenyl]benzonitrile
CID 55512352
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
3'-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55500879
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 26941258
3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2549443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile (CID 55351708) is 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)NC3(CCc4ccccc4C3)C2=O)CC1.
What is the InChIKey of 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is GSVBVEUBXRELCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c25-16-20-7-3-4-8-21(20)34(32,33)28-13-11-27(12-14-28)17-29-22(30)24(26-23(29)31)10-9-18-5-1-2-6-19(18)15-24/h1-8H,9-15,17H2,(H,26,31).
What are the key properties of 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 479.56 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2',5'-dioxospiro[2,4-dihydro-1H-naphthalene-3,4'-imidazolidine]-1'-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55351708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).