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

C14H18N2O6S2 — CID 68842247

IUPACethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate
SMILESCCOC(=O)CC1=CS(=O)(=O)c2cc(NCS(C)(=O)=O)ccc2N1
InChIInChI=1S/C14H18N2O6S2/c1-3-22-14(17)7-11-8-24(20,21)13-6-10(4-5-12(13)16-11)15-9-23(2,18)19/h4-6,8,15-16H,3,7,9H2,1-2H3
InChIKeySANARVIZQMVJII-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.09
Rot. Bonds6

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

ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate (PubChem CID 68842247) has the molecular formula C14H18N2O6S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate
PubChem CID68842247
Molecular FormulaC14H18N2O6S2
Molecular Weight374.44 g/mol
Exact Mass374.06
IUPAC Nameethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate
SMILESCCOC(=O)CC1=CS(=O)(=O)c2cc(NCS(C)(=O)=O)ccc2N1
InChIInChI=1S/C14H18N2O6S2/c1-3-22-14(17)7-11-8-24(20,21)13-6-10(4-5-12(13)16-11)15-9-23(2,18)19/h4-6,8,15-16H,3,7,9H2,1-2H3
InChIKeySANARVIZQMVJII-UHFFFAOYSA-N
XLogP1.09
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

prop-2-enyl 2-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)acetate
CID 68872574
ethyl 2-(3,4-dihydroxyanilino)acetate
CID 22630378
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
ethyl 2-[7-(benzenesulfonamido)-1,1-dioxo-2H-1λ6,4-benzothiazin-3-yl]acetate
CID 90972977
ethyl 2-[(3-amino-4-bromophenyl)sulfamoyl]acetate
CID 79767666
ethyl 2-[(4-amino-3-bromophenyl)sulfamoyl]acetate
CID 82861891
ethyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115257196
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
ethyl 2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfamoyl)acetate
CID 63900518
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
ethyl 2-[4-[(3-methylphenyl)methylamino]phenyl]acetate
CID 175503495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate?
The IUPAC name of ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate (CID 68842247) is ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate is CCOC(=O)CC1=CS(=O)(=O)c2cc(NCS(C)(=O)=O)ccc2N1.
What is the InChIKey of ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate?
The InChIKey is SANARVIZQMVJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S2/c1-3-22-14(17)7-11-8-24(20,21)13-6-10(4-5-12(13)16-11)15-9-23(2,18)19/h4-6,8,15-16H,3,7,9H2,1-2H3.
What are the key properties of ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate?
ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate has a molecular weight of 374.44 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(methylsulfonylmethylamino)-1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl]acetate is sourced from PubChem (CID 68842247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).