[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone

C21H23N3O7S — CID 44827512

IUPAC[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C21H23N3O7S/c1-30-18-5-7-19(8-6-18)32(28,29)23-13-14-31-21(23)9-11-22(12-10-21)20(25)16-3-2-4-17(15-16)24(26)27/h2-8,15H,9-14H2,1H3
InChIKeyYAIDBKWDOFDLSA-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.26
Rot. Bonds5

About [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone

[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone (PubChem CID 44827512) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
PubChem CID44827512
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C21H23N3O7S/c1-30-18-5-7-19(8-6-18)32(28,29)23-13-14-31-21(23)9-11-22(12-10-21)20(25)16-3-2-4-17(15-16)24(26)27/h2-8,15H,9-14H2,1H3
InChIKeyYAIDBKWDOFDLSA-UHFFFAOYSA-N
XLogP2.26
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
(2-methoxyphenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 16803302
2-methoxy-1-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 7295622
docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158502857
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3,4-dimethoxyphenyl)methanone
CID 20962491
tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 52918623
(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 26843529
4-(4-methoxyphenyl)sulfonyl-8-sulfanyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 122605910
[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone
CID 3484505
2-(4-methoxyphenyl)-1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 22584149
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 18564888
(2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 18577928

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone (CID 44827512) is [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone is COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone?
The InChIKey is YAIDBKWDOFDLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-30-18-5-7-19(8-6-18)32(28,29)23-13-14-31-21(23)9-11-22(12-10-21)20(25)16-3-2-4-17(15-16)24(26)27/h2-8,15H,9-14H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone?
[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone has a molecular weight of 461.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 44827512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).