1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione

C28H32BrN5O5S — CID 118388019

IUPAC1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(Br)c1)NC2=O
InChIInChI=1S/C28H32BrN5O5S/c1-17-14-21(34-26(37)31-24(35)27(34,3)4)15-18(2)22(17)8-13-40(38,39)33-11-9-28(10-12-33)25(36)30-23(32-28)19-6-5-7-20(29)16-19/h5-7,14-16H,8-13H2,1-4H3,(H,30,32,36)(H,31,35,37)
InChIKeySTUYIOKFRHRZHA-UHFFFAOYSA-N
MW630.57 g/mol
LogP3.18
Rot. Bonds6

About 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione

1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 118388019) has the molecular formula C28H32BrN5O5S and a molecular weight of 630.57 g/mol. Its IUPAC name is 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID118388019
Molecular FormulaC28H32BrN5O5S
Molecular Weight630.57 g/mol
Exact Mass629.13
IUPAC Name1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(Br)c1)NC2=O
InChIInChI=1S/C28H32BrN5O5S/c1-17-14-21(34-26(37)31-24(35)27(34,3)4)15-18(2)22(17)8-13-40(38,39)33-11-9-28(10-12-33)25(36)30-23(32-28)19-6-5-7-20(29)16-19/h5-7,14-16H,8-13H2,1-4H3,(H,30,32,36)(H,31,35,37)
InChIKeySTUYIOKFRHRZHA-UHFFFAOYSA-N
XLogP3.18
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione (CID 118388019) is 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione is Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(Br)c1)NC2=O.
What is the InChIKey of 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is STUYIOKFRHRZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN5O5S/c1-17-14-21(34-26(37)31-24(35)27(34,3)4)15-18(2)22(17)8-13-40(38,39)33-11-9-28(10-12-33)25(36)30-23(32-28)19-6-5-7-20(29)16-19/h5-7,14-16H,8-13H2,1-4H3,(H,30,32,36)(H,31,35,37).
What are the key properties of 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione?
1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 630.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[2-(3-bromophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 118388019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).