[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate

C26H26N2O6S — CID 1040086

IUPAC[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate
SMILESCOc1ccc(OC[C@@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-8-10-19(11-9-18)26(29)34-22(17-33-21-14-12-20(32-3)13-15-21)16-28(2)25-23-6-4-5-7-24(23)35(30,31)27-25/h4-15,22H,16-17H2,1-3H3/t22-/m1/s1
InChIKeyJOCCKXPMBJAPET-JOCHJYFZSA-N
MW494.57 g/mol
LogP3.69
Rot. Bonds8

About [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate

[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate (PubChem CID 1040086) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate
PubChem CID1040086
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate
SMILESCOc1ccc(OC[C@@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-8-10-19(11-9-18)26(29)34-22(17-33-21-14-12-20(32-3)13-15-21)16-28(2)25-23-6-4-5-7-24(23)35(30,31)27-25/h4-15,22H,16-17H2,1-3H3/t22-/m1/s1
InChIKeyJOCCKXPMBJAPET-JOCHJYFZSA-N
XLogP3.69
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate (CID 1040086) is [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate is COc1ccc(OC[C@@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate?
The InChIKey is JOCCKXPMBJAPET-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-18-8-10-19(11-9-18)26(29)34-22(17-33-21-14-12-20(32-3)13-15-21)16-28(2)25-23-6-4-5-7-24(23)35(30,31)27-25/h4-15,22H,16-17H2,1-3H3/t22-/m1/s1.
What are the key properties of [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate?
[(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate has a molecular weight of 494.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 1040086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).