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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Related Compounds

N-(3-chloro-4-methoxyphenyl)-1-[(2R)-oxan-2-yl]methanesulfonamide
CID 95339490
N-(2-acetyl-4-hydroxyphenyl)-1-(oxan-2-yl)methanesulfonamide
CID 122142969
methyl 3-(oxolan-2-ylmethylsulfonylamino)thiophene-2-carboxylate
CID 55174697
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4781408
methyl 2-[2-(oxolan-2-yl)ethylsulfonyl]benzoate
CID 167992070
3-(oxan-2-ylmethylsulfonylamino)-4-propan-2-yloxybenzoic acid
CID 136513692
2-(oxolan-2-ylmethylsulfonylamino)pyridine-3-carboxylic acid
CID 63654102
methyl 2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoate
CID 102920398
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784
5-chloro-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 136562330
methyl 2-hydroxy-3-[[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]benzoate
CID 56543442

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).