ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate

C18H18N2O6S2 — CID 90972977

IUPACethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate
SMILESCCOC(=O)CC1=Nc2ccc(NS(=O)(=O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C18H18N2O6S2/c1-2-26-18(21)11-14-12-27(22,23)17-10-13(8-9-16(17)19-14)20-28(24,25)15-6-4-3-5-7-15/h3-10,20H,2,11-12H2,1H3
InChIKeyPFTNYENYJITESE-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate

ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate (PubChem CID 90972977) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate
PubChem CID90972977
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Nameethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate
SMILESCCOC(=O)CC1=Nc2ccc(NS(=O)(=O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C18H18N2O6S2/c1-2-26-18(21)11-14-12-27(22,23)17-10-13(8-9-16(17)19-14)20-28(24,25)15-6-4-3-5-7-15/h3-10,20H,2,11-12H2,1H3
InChIKeyPFTNYENYJITESE-UHFFFAOYSA-N
XLogP2.30
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate
CID 91367799
ethyl 2-[4-(benzenesulfonamido)phenyl]acetate
CID 23333624
ethyl 2-[4-(benzenesulfonamido)phenoxy]acetate
CID 23470984
ethyl 2-[2-[2-[[3-(benzenesulfonamido)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624420
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
(2S)-2-amino-3-[5-(benzenesulfonamido)-2-methylphenyl]propanoic acid
CID 177279774
ethyl 2-[4-[(4-bromophenyl)sulfonylamino]phenyl]acetate
CID 2416586
ethyl 2-[4-[(9,10-dioxoanthracen-2-yl)sulfonylamino]phenyl]acetate
CID 5011589
ethyl 2-[3-[(3-fluorophenyl)sulfonylamino]phenoxy]acetate
CID 39340829
ethyl 2-[3-[[4-(4-bromophenyl)phenyl]sulfonylamino]phenyl]acetate
CID 25095242
ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938313
propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate (CID 90972977) is ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate is CCOC(=O)CC1=Nc2ccc(NS(=O)(=O)c3ccccc3)cc2S(=O)(=O)C1.
What is the InChIKey of ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate?
The InChIKey is PFTNYENYJITESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c1-2-26-18(21)11-14-12-27(22,23)17-10-13(8-9-16(17)19-14)20-28(24,25)15-6-4-3-5-7-15/h3-10,20H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate?
ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate has a molecular weight of 422.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate is sourced from PubChem (CID 90972977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).