[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C18H17N3O6S2 — CID 40793108

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@@H]1Sc2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2NC1=O
InChIInChI=1S/C18H17N3O6S2/c1-10-17(23)21-14-8-11(2-7-15(14)28-10)18(24)27-9-16(22)20-12-3-5-13(6-4-12)29(19,25)26/h2-8,10H,9H2,1H3,(H,20,22)(H,21,23)(H2,19,25,26)/t10-/m0/s1
InChIKeyCWDIOAURFUXFGI-JTQLQIEISA-N
MW435.48 g/mol
LogP1.56
Rot. Bonds5

About [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 40793108) has the molecular formula C18H17N3O6S2 and a molecular weight of 435.48 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID40793108
Molecular FormulaC18H17N3O6S2
Molecular Weight435.48 g/mol
Exact Mass435.06
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC[C@@H]1Sc2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2NC1=O
InChIInChI=1S/C18H17N3O6S2/c1-10-17(23)21-14-8-11(2-7-15(14)28-10)18(24)27-9-16(22)20-12-3-5-13(6-4-12)29(19,25)26/h2-8,10H,9H2,1H3,(H,20,22)(H,21,23)(H2,19,25,26)/t10-/m0/s1
InChIKeyCWDIOAURFUXFGI-JTQLQIEISA-N
XLogP1.56
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51442882
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 51442382
2-methylprop-2-enyl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 35430102
phenacyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 42977549
(4-acetamidophenyl) (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 26683762
2-amino-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 82499331
N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506093
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7522974

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 40793108) is [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is C[C@@H]1Sc2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2NC1=O.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is CWDIOAURFUXFGI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17N3O6S2/c1-10-17(23)21-14-8-11(2-7-15(14)28-10)18(24)27-9-16(22)20-12-3-5-13(6-4-12)29(19,25)26/h2-8,10H,9H2,1H3,(H,20,22)(H,21,23)(H2,19,25,26)/t10-/m0/s1.
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 40793108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).