methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate

C15H21NO6S — CID 119034438

IUPACmethyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate
SMILESCOC(=O)c1cccc(OC)c1NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C15H21NO6S/c1-20-13-8-5-7-12(15(17)21-2)14(13)16-23(18,19)10-11-6-3-4-9-22-11/h5,7-8,11,16H,3-4,6,9-10H2,1-2H3
InChIKeyONTLRPYHTOSOLN-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.79
Rot. Bonds6

About methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate

methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate (PubChem CID 119034438) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate
PubChem CID119034438
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Namemethyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate
SMILESCOC(=O)c1cccc(OC)c1NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C15H21NO6S/c1-20-13-8-5-7-12(15(17)21-2)14(13)16-23(18,19)10-11-6-3-4-9-22-11/h5,7-8,11,16H,3-4,6,9-10H2,1-2H3
InChIKeyONTLRPYHTOSOLN-UHFFFAOYSA-N
XLogP1.79
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate?
The IUPAC name of methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate (CID 119034438) is methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate.
What is the SMILES notation for methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate?
The canonical SMILES for methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate is COC(=O)c1cccc(OC)c1NS(=O)(=O)CC1CCCCO1.
What is the InChIKey of methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate?
The InChIKey is ONTLRPYHTOSOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-20-13-8-5-7-12(15(17)21-2)14(13)16-23(18,19)10-11-6-3-4-9-22-11/h5,7-8,11,16H,3-4,6,9-10H2,1-2H3.
What are the key properties of methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate?
methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate has a molecular weight of 343.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-(oxan-2-ylmethylsulfonylamino)benzoate is sourced from PubChem (CID 119034438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).