3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid

C16H17NO5S — CID 53228760

IUPAC3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccccc2S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H17NO5S/c1-17(2)23(20,21)15-7-5-4-6-14(15)11-8-12(16(18)19)10-13(9-11)22-3/h4-10H,1-3H3,(H,18,19)
InChIKeyKCQHUNGQEJTMOX-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.31
Rot. Bonds5

About 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid

3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 53228760) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
PubChem CID53228760
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccccc2S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H17NO5S/c1-17(2)23(20,21)15-7-5-4-6-14(15)11-8-12(16(18)19)10-13(9-11)22-3/h4-10H,1-3H3,(H,18,19)
InChIKeyKCQHUNGQEJTMOX-UHFFFAOYSA-N
XLogP2.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
CID 53228822
3-methoxy-5-(2-methyl-5-phenylphenyl)benzoic acid
CID 57248171
N,N-dimethyl-2-phenylbenzenesulfonamide
CID 19014102
3-(2,4-dichlorophenyl)-5-methoxybenzoic acid
CID 53227681
3-(2,6-difluorophenyl)-5-methoxybenzoic acid
CID 53225965
3-(3-aminophenyl)-5-methoxybenzoic acid
CID 53224920
4-(4-tert-butylphenyl)-3-(dimethylsulfamoyl)benzoic acid
CID 16768903
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
3-hydroxy-5-(2-methoxyphenyl)benzoic acid
CID 53225397
2-[2-(dimethylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 16775359
5-benzoyl-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 15922038
6-[2-(dimethylsulfamoyl)phenyl]pyridine-2-carboxylic acid
CID 53224571

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid (CID 53228760) is 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(-c2ccccc2S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid?
The InChIKey is KCQHUNGQEJTMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-17(2)23(20,21)15-7-5-4-6-14(15)11-8-12(16(18)19)10-13(9-11)22-3/h4-10H,1-3H3,(H,18,19).
What are the key properties of 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid?
3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 335.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 53228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).