2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C18H18N2O6S2 — CID 2102041

IUPAC2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H18N2O6S2/c21-18-16-6-1-2-7-17(16)28(24,25)20(18)13-14-4-3-5-15(12-14)27(22,23)19-8-10-26-11-9-19/h1-7,12H,8-11,13H2
InChIKeyOEYSLCHMMZWXQF-UHFFFAOYSA-N
MW422.48 g/mol
LogP1.05
Rot. Bonds4

About 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2102041) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2102041
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Name2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H18N2O6S2/c21-18-16-6-1-2-7-17(16)28(24,25)20(18)13-14-4-3-5-15(12-14)27(22,23)19-8-10-26-11-9-19/h1-7,12H,8-11,13H2
InChIKeyOEYSLCHMMZWXQF-UHFFFAOYSA-N
XLogP1.05
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2102041) is 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is OEYSLCHMMZWXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c21-18-16-6-1-2-7-17(16)28(24,25)20(18)13-14-4-3-5-15(12-14)27(22,23)19-8-10-26-11-9-19/h1-7,12H,8-11,13H2.
What are the key properties of 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 422.48 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-morpholin-4-ylsulfonylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2102041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).