ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate

C27H32N4O9S2 — CID 91501308

IUPACethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3ccccc3C(CCC(C)C)(NO)C1=O)N2)S(C)(=O)=O
InChIInChI=1S/C27H32N4O9S2/c1-5-40-22(32)15-31(41(4,36)37)17-10-11-20-21(14-17)42(38,39)29-26(28-20)23-24(33)18-8-6-7-9-19(18)27(30-35,25(23)34)13-12-16(2)3/h6-11,14,16,23,30,35H,5,12-13,15H2,1-4H3,(H,28,29)
InChIKeyHPXMUJHRHBSWRB-UHFFFAOYSA-N
MW620.71 g/mol
LogP2.22
Rot. Bonds10

About ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate

ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate (PubChem CID 91501308) has the molecular formula C27H32N4O9S2 and a molecular weight of 620.71 g/mol. Its IUPAC name is ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate
PubChem CID91501308
Molecular FormulaC27H32N4O9S2
Molecular Weight620.71 g/mol
Exact Mass620.16
IUPAC Nameethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3ccccc3C(CCC(C)C)(NO)C1=O)N2)S(C)(=O)=O
InChIInChI=1S/C27H32N4O9S2/c1-5-40-22(32)15-31(41(4,36)37)17-10-11-20-21(14-17)42(38,39)29-26(28-20)23-24(33)18-8-6-7-9-19(18)27(30-35,25(23)34)13-12-16(2)3/h6-11,14,16,23,30,35H,5,12-13,15H2,1-4H3,(H,28,29)
InChIKeyHPXMUJHRHBSWRB-UHFFFAOYSA-N
XLogP2.22
TPSA188.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide
CID 91069759
N-[3-[(4R)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91188127
N-[3-(4,4-dimethyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90821062
2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11396535
ethyl 2-(N-methylsulfonylanilino)acetate
CID 5001910
tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
CID 91245355
ethyl 2-(N-methylsulfonyl-4-propan-2-ylanilino)acetate
CID 50893587
ethyl 2-(4-bromo-N-methylsulfonylanilino)acetate
CID 50890872
ethyl 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetate
CID 2219448
(4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione
CID 90717912
ethyl 2-(N-methylsulfonyl-2-propan-2-ylanilino)acetate
CID 50893699
3-[1-(3-methylbutyl)-2,4-dioxo-3-pyridinyl]-1,1-dioxo-7-(sulfamoylamino)-4H-1λ6,2,4-benzothiadiazine
CID 10343986

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate (CID 91501308) is ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate is CCOC(=O)CN(c1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3ccccc3C(CCC(C)C)(NO)C1=O)N2)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate?
The InChIKey is HPXMUJHRHBSWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O9S2/c1-5-40-22(32)15-31(41(4,36)37)17-10-11-20-21(14-17)42(38,39)29-26(28-20)23-24(33)18-8-6-7-9-19(18)27(30-35,25(23)34)13-12-16(2)3/h6-11,14,16,23,30,35H,5,12-13,15H2,1-4H3,(H,28,29).
What are the key properties of ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate?
ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate has a molecular weight of 620.71 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[4-(hydroxyamino)-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-methylsulfonylamino]acetate is sourced from PubChem (CID 91501308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).