3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H28N4O5S — CID 2082206

IUPAC3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)C2=O
InChIInChI=1S/C21H28N4O5S/c1-16-7-9-21(10-8-16)19(27)25(20(28)22-21)15-18(26)23-11-13-24(14-12-23)31(29,30)17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,22,28)
InChIKeySHJPNYAEUYPBSN-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.02
Rot. Bonds4

About 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2082206) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID2082206
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)C2=O
InChIInChI=1S/C21H28N4O5S/c1-16-7-9-21(10-8-16)19(27)25(20(28)22-21)15-18(26)23-11-13-24(14-12-23)31(29,30)17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,22,28)
InChIKeySHJPNYAEUYPBSN-UHFFFAOYSA-N
XLogP1.02
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2082206) is 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(S(=O)(=O)c3ccccc3)CC1)C2=O.
What is the InChIKey of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is SHJPNYAEUYPBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-16-7-9-21(10-8-16)19(27)25(20(28)22-21)15-18(26)23-11-13-24(14-12-23)31(29,30)17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,22,28).
What are the key properties of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 448.55 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2082206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).