2-[[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 59293157

IUPAC2-[[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl]ethyl-dimethylazanium
SMILESCc1cc(-c2cccc(NS(=O)(=O)CC[NH+](C)C)c2)c(Cl)cc1C1=C(N)C2(CCCCC2)OC1=O
InChIInChI=1S/C26H32ClN3O4S/c1-17-14-21(18-8-7-9-19(15-18)29-35(32,33)13-12-30(2)3)22(27)16-20(17)23-24(28)26(34-25(23)31)10-5-4-6-11-26/h7-9,14-16,29H,4-6,10-13,28H2,1-3H3/p+1
InChIKeySTDJJEMENPEUKJ-UHFFFAOYSA-O
MW519.09 g/mol
LogP3.13
Rot. Bonds7

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

2-[[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 59293157) has the molecular formula C26H33ClN3O4S+ and a molecular weight of 519.09 g/mol. Its IUPAC name is 2-[[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 Name2-[[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl]ethyl-dimethylazanium
PubChem CID59293157
Molecular FormulaC26H33ClN3O4S+
Molecular Weight519.09 g/mol
Exact Mass518.19
IUPAC Name2-[[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl]ethyl-dimethylazanium
SMILESCc1cc(-c2cccc(NS(=O)(=O)CC[NH+](C)C)c2)c(Cl)cc1C1=C(N)C2(CCCCC2)OC1=O
InChIInChI=1S/C26H32ClN3O4S/c1-17-14-21(18-8-7-9-19(15-18)29-35(32,33)13-12-30(2)3)22(27)16-20(17)23-24(28)26(34-25(23)31)10-5-4-6-11-26/h7-9,14-16,29H,4-6,10-13,28H2,1-3H3/p+1
InChIKeySTDJJEMENPEUKJ-UHFFFAOYSA-O
XLogP3.13
TPSA102.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[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
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
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-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
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
3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
CID 90903586
4-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-8-yl]-4-oxobutane-1-sulfonamide
CID 59159706
4-amino-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-1-oxaspiro[4.5]dec-3-en-2-ol
CID 143690537
9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
CID 59159756

Frequently Asked Questions

What is the IUPAC name of 2-[[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 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) is 2-[[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 2-[[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 2-[[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl]ethyl-dimethylazanium is Cc1cc(-c2cccc(NS(=O)(=O)CC[NH+](C)C)c2)c(Cl)cc1C1=C(N)C2(CCCCC2)OC1=O.
What is the InChIKey of 2-[[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 STDJJEMENPEUKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32ClN3O4S/c1-17-14-21(18-8-7-9-19(15-18)29-35(32,33)13-12-30(2)3)22(27)16-20(17)23-24(28)26(34-25(23)31)10-5-4-6-11-26/h7-9,14-16,29H,4-6,10-13,28H2,1-3H3/p+1.
What are the key properties of 2-[[3-[4-(4-amino-2-oxo-1-oxaspiro[4.5]dec-3-en-3-yl)-2-chloro-5-methylphenyl]phenyl]sulfamoyl]ethyl-dimethylazanium?
2-[[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 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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 59293157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).