3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid

C16H17NO5S — CID 53228822

IUPAC3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C16H17NO5S/c1-17(2)23(20,21)15-6-4-11(5-7-15)12-8-13(16(18)19)10-14(9-12)22-3/h4-10H,1-3H3,(H,18,19)
InChIKeyNWMYXMWHXMXCNS-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.31
Rot. Bonds5

About 3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid

3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 53228822) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
PubChem CID53228822
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIInChI=1S/C16H17NO5S/c1-17(2)23(20,21)15-6-4-11(5-7-15)12-8-13(16(18)19)10-14(9-12)22-3/h4-10H,1-3H3,(H,18,19)
InChIKeyNWMYXMWHXMXCNS-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-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228977
3-[2-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid
CID 53228760
4-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzoic acid
CID 53228823
5-(3-carboxy-5-methoxyphenyl)-2-chlorobenzoic acid
CID 53228184
3-methoxy-5-(2-methyl-5-phenylphenyl)benzoic acid
CID 57248171
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]-N,N-dimethylbenzenesulfonamide
CID 53222199
3-(2,6-difluorophenyl)-5-methoxybenzoic acid
CID 53225965
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
4-(3-fluoro-5-methoxyphenyl)benzoic acid
CID 68930625
3-(3-aminophenyl)-5-methoxybenzoic acid
CID 53224920
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid (CID 53228822) is 3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(-c2ccc(S(=O)(=O)N(C)C)cc2)c1.
What is the InChIKey of 3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid?
The InChIKey is NWMYXMWHXMXCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-17(2)23(20,21)15-6-4-11(5-7-15)12-8-13(16(18)19)10-14(9-12)22-3/h4-10H,1-3H3,(H,18,19).
What are the key properties of 3-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid?
3-[4-(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-[4-(dimethylsulfamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 53228822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).