3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid

C16H17NO5S — CID 45396817

IUPAC3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid
SMILESCN(C)S(=O)(=O)c1cccc(COc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO5S/c1-17(2)23(20,21)15-8-3-5-12(9-15)11-22-14-7-4-6-13(10-14)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyMDPPGYRZJGHZID-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.21
Rot. Bonds6

About 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid

3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid (PubChem CID 45396817) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid
PubChem CID45396817
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid
SMILESCN(C)S(=O)(=O)c1cccc(COc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO5S/c1-17(2)23(20,21)15-8-3-5-12(9-15)11-22-14-7-4-6-13(10-14)16(18)19/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyMDPPGYRZJGHZID-UHFFFAOYSA-N
XLogP2.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-aminophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 61034603
3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 30024854
3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 112787329
N,N-diethyl-3-[[(3-phenylmethoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26654618
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
4-(dimethylsulfamoyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 52685715
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
3-[[(3-methoxybenzoyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9473161
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
3-[(2-cyano-4-pyridinyl)methoxy]benzoic acid
CID 63888033

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid?
The IUPAC name of 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid (CID 45396817) is 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid?
The canonical SMILES for 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid is CN(C)S(=O)(=O)c1cccc(COc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid?
The InChIKey is MDPPGYRZJGHZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-17(2)23(20,21)15-8-3-5-12(9-15)11-22-14-7-4-6-13(10-14)16(18)19/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid?
3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid is sourced from PubChem (CID 45396817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).