(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C21H21ClN4O6S — CID 42975531

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)OCn3nnc4ccccc4c3=O)ccc2Cl)CC(C)O1
InChIInChI=1S/C21H21ClN4O6S/c1-13-10-25(11-14(2)32-13)33(29,30)19-9-15(7-8-17(19)22)21(28)31-12-26-20(27)16-5-3-4-6-18(16)23-24-26/h3-9,13-14H,10-12H2,1-2H3
InChIKeyNTXOPYIPYCVJQX-UHFFFAOYSA-N
MW492.94 g/mol
LogP2.06
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 42975531) has the molecular formula C21H21ClN4O6S and a molecular weight of 492.94 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID42975531
Molecular FormulaC21H21ClN4O6S
Molecular Weight492.94 g/mol
Exact Mass492.09
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)OCn3nnc4ccccc4c3=O)ccc2Cl)CC(C)O1
InChIInChI=1S/C21H21ClN4O6S/c1-13-10-25(11-14(2)32-13)33(29,30)19-9-15(7-8-17(19)22)21(28)31-12-26-20(27)16-5-3-4-6-18(16)23-24-26/h3-9,13-14H,10-12H2,1-2H3
InChIKeyNTXOPYIPYCVJQX-UHFFFAOYSA-N
XLogP2.06
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
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(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
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(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
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(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
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4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 42975531) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2cc(C(=O)OCn3nnc4ccccc4c3=O)ccc2Cl)CC(C)O1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is NTXOPYIPYCVJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6S/c1-13-10-25(11-14(2)32-13)33(29,30)19-9-15(7-8-17(19)22)21(28)31-12-26-20(27)16-5-3-4-6-18(16)23-24-26/h3-9,13-14H,10-12H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 492.94 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 42975531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).