8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C12H16N4O4S — CID 62850382

IUPAC8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)c1
InChIInChI=1S/C12H16N4O4S/c1-15-5-2-9(8-15)21(19,20)16-6-3-12(4-7-16)10(17)13-11(18)14-12/h2,5,8H,3-4,6-7H2,1H3,(H2,13,14,17,18)
InChIKeyBHECWPKUOBEGNZ-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.61
Rot. Bonds2

About 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 62850382) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID62850382
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)c1
InChIInChI=1S/C12H16N4O4S/c1-15-5-2-9(8-15)21(19,20)16-6-3-12(4-7-16)10(17)13-11(18)14-12/h2,5,8H,3-4,6-7H2,1H3,(H2,13,14,17,18)
InChIKeyBHECWPKUOBEGNZ-UHFFFAOYSA-N
XLogP-0.61
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2-chlorophenyl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109545
8-(1H-pyrazol-5-ylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 102692224
8-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 46972208
3-methyl-1-(1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149089
8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrate
CID 154701034
8-(chloromethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 55246021
8-[(4-fluorophenyl)methylsulfonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110713863
8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 107651136
2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81102916
7-(5-chlorothiophen-2-yl)sulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 78996269
8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 94783768
8-(2,6-dimethylmorpholin-4-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 47027405

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 62850382) is 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cn1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)c1.
What is the InChIKey of 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BHECWPKUOBEGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-15-5-2-9(8-15)21(19,20)16-6-3-12(4-7-16)10(17)13-11(18)14-12/h2,5,8H,3-4,6-7H2,1H3,(H2,13,14,17,18).
What are the key properties of 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 312.35 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrrol-3-yl)sulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 62850382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).