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

C20H21N3O6S — CID 44827514

IUPAC[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21N3O6S/c24-19(16-6-8-17(9-7-16)23(25)26)21-12-10-20(11-13-21)22(14-15-29-20)30(27,28)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyUWFCEEMNOVHVMR-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.25
Rot. Bonds4

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

[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone (PubChem CID 44827514) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone
PubChem CID44827514
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21N3O6S/c24-19(16-6-8-17(9-7-16)23(25)26)21-12-10-20(11-13-21)22(14-15-29-20)30(27,28)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyUWFCEEMNOVHVMR-UHFFFAOYSA-N
XLogP2.25
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone (CID 44827514) is [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone?
The InChIKey is UWFCEEMNOVHVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c24-19(16-6-8-17(9-7-16)23(25)26)21-12-10-20(11-13-21)22(14-15-29-20)30(27,28)18-4-2-1-3-5-18/h1-9H,10-15H2.
What are the key properties of [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone?
[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone has a molecular weight of 431.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 44827514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).