[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C21H21N3O6S2 — CID 16506095

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H21N3O6S2/c25-19(12-30-21(27)14-3-8-18-17(11-14)23-20(26)13-31-18)22-15-4-6-16(7-5-15)32(28,29)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-13H2,(H,22,25)(H,23,26)
InChIKeyIQFOBNFVLUXQMQ-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.31
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 16506095) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID16506095
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H21N3O6S2/c25-19(12-30-21(27)14-3-8-18-17(11-14)23-20(26)13-31-18)22-15-4-6-16(7-5-15)32(28,29)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-13H2,(H,22,25)(H,23,26)
InChIKeyIQFOBNFVLUXQMQ-UHFFFAOYSA-N
XLogP2.31
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506093
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 2536454
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292162
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16505925
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 16526287

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 16506095) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is O=C(COC(=O)c1ccc2c(c1)NC(=O)CS2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is IQFOBNFVLUXQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c25-19(12-30-21(27)14-3-8-18-17(11-14)23-20(26)13-31-18)22-15-4-6-16(7-5-15)32(28,29)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-13H2,(H,22,25)(H,23,26).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 16506095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).