3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C19H23N5O7S — CID 24979117

IUPAC3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23N5O7S/c25-16(13-23-17(26)19(20-18(23)27)7-3-4-8-19)21-9-11-22(12-10-21)32(30,31)15-6-2-1-5-14(15)24(28)29/h1-2,5-6H,3-4,7-13H2,(H,20,27)
InChIKeyNKBKYRSRDWIDRE-UHFFFAOYSA-N
MW465.49 g/mol
LogP0.29
Rot. Bonds5

About 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 24979117) has the molecular formula C19H23N5O7S and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID24979117
Molecular FormulaC19H23N5O7S
Molecular Weight465.49 g/mol
Exact Mass465.13
IUPAC Name3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23N5O7S/c25-16(13-23-17(26)19(20-18(23)27)7-3-4-8-19)21-9-11-22(12-10-21)32(30,31)15-6-2-1-5-14(15)24(28)29/h1-2,5-6H,3-4,7-13H2,(H,20,27)
InChIKeyNKBKYRSRDWIDRE-UHFFFAOYSA-N
XLogP0.29
TPSA150.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 24979117) is 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is NKBKYRSRDWIDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O7S/c25-16(13-23-17(26)19(20-18(23)27)7-3-4-8-19)21-9-11-22(12-10-21)32(30,31)15-6-2-1-5-14(15)24(28)29/h1-2,5-6H,3-4,7-13H2,(H,20,27).
What are the key properties of 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 465.49 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 24979117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).