[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C22H24N2O5S2 — CID 16521968

IUPAC[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H24N2O5S2/c25-21(24-13-14-30-20-10-3-2-9-19(20)24)16-29-22(26)17-7-6-8-18(15-17)31(27,28)23-11-4-1-5-12-23/h2-3,6-10,15H,1,4-5,11-14,16H2
InChIKeyUWWWGRDNSJQFKH-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.16
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 16521968) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID16521968
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Name[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)N1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H24N2O5S2/c25-21(24-13-14-30-20-10-3-2-9-19(20)24)16-29-22(26)17-7-6-8-18(15-17)31(27,28)23-11-4-1-5-12-23/h2-3,6-10,15H,1,4-5,11-14,16H2
InChIKeyUWWWGRDNSJQFKH-UHFFFAOYSA-N
XLogP3.16
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521682
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-fluorobenzoate
CID 16524084
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 55342669
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523128
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521666
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530052
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 16521968) is [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is O=C(OCC(=O)N1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UWWWGRDNSJQFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c25-21(24-13-14-30-20-10-3-2-9-19(20)24)16-29-22(26)17-7-6-8-18(15-17)31(27,28)23-11-4-1-5-12-23/h2-3,6-10,15H,1,4-5,11-14,16H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 460.58 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16521968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).