(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

C20H20N4O8S — CID 46199254

IUPAC(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O8S/c25-19(15-1-3-16(4-2-15)23(26)27)21-11-9-20(10-12-21)22(13-14-32-20)33(30,31)18-7-5-17(6-8-18)24(28)29/h1-8H,9-14H2
InChIKeyGZSXTHZANAXYFS-UHFFFAOYSA-N
MW476.47 g/mol
LogP2.16
Rot. Bonds5

About (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 46199254) has the molecular formula C20H20N4O8S and a molecular weight of 476.47 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID46199254
Molecular FormulaC20H20N4O8S
Molecular Weight476.47 g/mol
Exact Mass476.10
IUPAC Name(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O8S/c25-19(15-1-3-16(4-2-15)23(26)27)21-11-9-20(10-12-21)22(13-14-32-20)33(30,31)18-7-5-17(6-8-18)24(28)29/h1-8H,9-14H2
InChIKeyGZSXTHZANAXYFS-UHFFFAOYSA-N
XLogP2.16
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (CID 46199254) is (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is GZSXTHZANAXYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O8S/c25-19(15-1-3-16(4-2-15)23(26)27)21-11-9-20(10-12-21)22(13-14-32-20)33(30,31)18-7-5-17(6-8-18)24(28)29/h1-8H,9-14H2.
What are the key properties of (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 476.47 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 46199254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).