4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

C20H23N3O8S2 — CID 18577934

IUPAC4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C20H23N3O8S2/c1-30-17-4-8-19(9-5-17)33(28,29)22-14-15-31-20(22)10-12-21(13-11-20)32(26,27)18-6-2-16(3-7-18)23(24)25/h2-9H,10-15H2,1H3
InChIKeyCFDYPZWMOBGBEI-UHFFFAOYSA-N
MW497.55 g/mol
LogP1.81
Rot. Bonds6

About 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 18577934) has the molecular formula C20H23N3O8S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID18577934
Molecular FormulaC20H23N3O8S2
Molecular Weight497.55 g/mol
Exact Mass497.09
IUPAC Name4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C20H23N3O8S2/c1-30-17-4-8-19(9-5-17)33(28,29)22-14-15-31-20(22)10-12-21(13-11-20)32(26,27)18-6-2-16(3-7-18)23(24)25/h2-9H,10-15H2,1H3
InChIKeyCFDYPZWMOBGBEI-UHFFFAOYSA-N
XLogP1.81
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.81
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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Related Compounds

4-{[4-(4-Nitrophenoxy)phenyl]sulfonyl}morpholine
CID 1097192
1-[4-(4-Nitrophenoxy)phenyl]sulfonylpiperidine
CID 1101034
4-ethoxy-N-[4-(4-morpholinylsulfonyl)phenyl]benzenesulfonamide
CID 1085685
4-methoxy-N-[4-(morpholin-4-ylsulfonyl)phenyl]benzenesulfonamide
CID 1144952
4-ethoxy-N-[4-(1-piperidinylsulfonyl)phenyl]benzenesulfonamide
CID 1289924
4-[4-(2-Nitrophenoxy)phenyl]sulfonylmorpholine
CID 7998163
1-(2-Methoxyphenyl)-4-(4-nitrobenzenesulfonyl)piperazine
CID 1087313
4-Ethoxy-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-benzenesulfonamide
CID 1090849
1-[3-Nitro-4-(2-phenoxyethoxy)phenyl]sulfonylpyrrolidine
CID 3407405
N-(2-ethoxy-5-morpholin-4-ylsulfonylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 24982243
1-((2-Fluoro-6-nitrophenyl)sulfonyl)-4-((4-methoxyphenyl)sulfonyl)piperazine
CID 129884009
1-(4-Methoxyphenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1341605

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 18577934) is 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is CFDYPZWMOBGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S2/c1-30-17-4-8-19(9-5-17)33(28,29)22-14-15-31-20(22)10-12-21(13-11-20)32(26,27)18-6-2-16(3-7-18)23(24)25/h2-9H,10-15H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 497.55 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-8-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 18577934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).