[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium

C26H33ClN3O4S+ — CID 68713411

IUPAC[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)S(=O)(=O)Nc1cccc(-c2cc(C)c(C3=C(N)C4(CCCCC4)OC3=O)cc2Cl)c1
InChIInChI=1S/C26H32ClN3O4S/c1-5-30(3,4)35(32,33)29-19-11-9-10-18(15-19)21-14-17(2)20(16-22(21)27)23-24(28)26(34-25(23)31)12-7-6-8-13-26/h9-11,14-16,29H,5-8,12-13H2,1-4H3,(H-,28,31)/p+1
InChIKeyAZCBBKHBKZVWRV-UHFFFAOYSA-O
MW519.09 g/mol
LogP5.00
Rot. Bonds6

About [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium

[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium (PubChem CID 68713411) has the molecular formula C26H33ClN3O4S+ and a molecular weight of 519.09 g/mol. Its IUPAC name is [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium
PubChem CID68713411
Molecular FormulaC26H33ClN3O4S+
Molecular Weight519.09 g/mol
Exact Mass518.19
IUPAC Name[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)S(=O)(=O)Nc1cccc(-c2cc(C)c(C3=C(N)C4(CCCCC4)OC3=O)cc2Cl)c1
InChIInChI=1S/C26H32ClN3O4S/c1-5-30(3,4)35(32,33)29-19-11-9-10-18(15-19)21-14-17(2)20(16-22(21)27)23-24(28)26(34-25(23)31)12-7-6-8-13-26/h9-11,14-16,29H,5-8,12-13H2,1-4H3,(H-,28,31)/p+1
InChIKeyAZCBBKHBKZVWRV-UHFFFAOYSA-O
XLogP5.00
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl]ethyl-dimethylazanium
CID 59293157
N-[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]ethenesulfonamide
CID 59293094
3-[4-(4-aminophenyl)-5-chloro-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 59159696
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[[4-(methanesulfonamido)phenyl]methyl]acetamide
CID 59293138
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(cyclohexylmethyl)acetamide
CID 59293146
N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide
CID 91217397
2-[4-amino-3-[5-chloro-4-(3-hydroxyphenyl)-2-methylphenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-benzylacetamide
CID 59293074
3-[4-[(5S)-4-amino-9-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl]-2-chloro-5-methylphenyl]benzenesulfonyl chloride
CID 143690551
2-[4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 59293084
3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
CID 90903586
4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol
CID 143690537
3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-4-imino-1-oxaspiro[4.5]decan-2-one
CID 90976968

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium?
The IUPAC name of [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium (CID 68713411) is [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium.
What is the SMILES notation for [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium?
The canonical SMILES for [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium is CC[N+](C)(C)S(=O)(=O)Nc1cccc(-c2cc(C)c(C3=C(N)C4(CCCCC4)OC3=O)cc2Cl)c1.
What is the InChIKey of [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium?
The InChIKey is AZCBBKHBKZVWRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32ClN3O4S/c1-5-30(3,4)35(32,33)29-19-11-9-10-18(15-19)21-14-17(2)20(16-22(21)27)23-24(28)26(34-25(23)31)12-7-6-8-13-26/h9-11,14-16,29H,5-8,12-13H2,1-4H3,(H-,28,31)/p+1.
What are the key properties of [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium?
[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium has a molecular weight of 519.09 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl-ethyl-dimethylazanium is sourced from PubChem (CID 68713411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).