methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate

C22H24N2O5S2 — CID 55342506

IUPACmethyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCSc3ccccc32)CC1
InChIInChI=1S/C22H24N2O5S2/c1-29-22(26)17-6-2-5-9-20(17)31(27,28)23-12-10-16(11-13-23)21(25)24-14-15-30-19-8-4-3-7-18(19)24/h2-9,16H,10-15H2,1H3
InChIKeyPDGLCOYAOQKQKJ-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.01
Rot. Bonds4

About methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 55342506) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID55342506
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Namemethyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCSc3ccccc32)CC1
InChIInChI=1S/C22H24N2O5S2/c1-29-22(26)17-6-2-5-9-20(17)31(27,28)23-12-10-16(11-13-23)21(25)24-14-15-30-19-8-4-3-7-18(19)24/h2-9,16H,10-15H2,1H3
InChIKeyPDGLCOYAOQKQKJ-UHFFFAOYSA-N
XLogP3.01
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate (CID 55342506) is methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCSc3ccccc32)CC1.
What is the InChIKey of methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is PDGLCOYAOQKQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-29-22(26)17-6-2-5-9-20(17)31(27,28)23-12-10-16(11-13-23)21(25)24-14-15-30-19-8-4-3-7-18(19)24/h2-9,16H,10-15H2,1H3.
What are the key properties of methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 460.58 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55342506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).