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

C21H22ClN3O4S — CID 42109569

IUPAC8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCN(S(=O)(=O)c3ccccc3Cl)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H22ClN3O4S/c22-17-8-4-5-9-18(17)30(28,29)24-14-11-21(12-15-24)19(26)25(20(27)23-21)13-10-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,27)
InChIKeyAKOCOSGSOLBZGQ-UHFFFAOYSA-N
MW447.94 g/mol
LogP2.66
Rot. Bonds5

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

8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 42109569) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID42109569
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCN(S(=O)(=O)c3ccccc3Cl)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C21H22ClN3O4S/c22-17-8-4-5-9-18(17)30(28,29)24-14-11-21(12-15-24)19(26)25(20(27)23-21)13-10-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,27)
InChIKeyAKOCOSGSOLBZGQ-UHFFFAOYSA-N
XLogP2.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 42109569) is 8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCN(S(=O)(=O)c3ccccc3Cl)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is AKOCOSGSOLBZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c22-17-8-4-5-9-18(17)30(28,29)24-14-11-21(12-15-24)19(26)25(20(27)23-21)13-10-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,23,27).
What are the key properties of 8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 447.94 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)sulfonyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 42109569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).