4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid

C16H17NO5S — CID 53228823

IUPAC4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(S(=O)(=O)N(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C16H17NO5S/c1-17(2)23(20,21)13-7-4-11(5-8-13)12-6-9-14(16(18)19)15(10-12)22-3/h4-10H,1-3H3,(H,18,19)
InChIKeyIIJQHOHRJYPZCL-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.31
Rot. Bonds5

About 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid

4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid (PubChem CID 53228823) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid
PubChem CID53228823
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2ccc(S(=O)(=O)N(C)C)cc2)ccc1C(=O)O
InChIInChI=1S/C16H17NO5S/c1-17(2)23(20,21)13-7-4-11(5-8-13)12-6-9-14(16(18)19)15(10-12)22-3/h4-10H,1-3H3,(H,18,19)
InChIKeyIIJQHOHRJYPZCL-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

2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
CID 53228822
4-(4-formylphenyl)-2-methoxybenzoic acid
CID 53225183
2-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetic acid
CID 16770686
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
4-(3-aminophenyl)-2-methoxybenzoic acid
CID 53224921
4-[cyclopropyl(prop-2-enyl)sulfamoyl]-2-methoxybenzoic acid
CID 146134236
4-(3-carboxy-5-hydroxyphenyl)-2-methoxybenzoic acid
CID 170646989
4-(3-carbamoyl-4-chlorophenyl)-2-methoxybenzoic acid
CID 53228064
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid (CID 53228823) is 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid is COc1cc(-c2ccc(S(=O)(=O)N(C)C)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid?
The InChIKey is IIJQHOHRJYPZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-17(2)23(20,21)13-7-4-11(5-8-13)12-6-9-14(16(18)19)15(10-12)22-3/h4-10H,1-3H3,(H,18,19).
What are the key properties of 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid?
4-[4-(dimethylsulfamoyl)phenyl]-2-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 4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 53228823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).