3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid

C11H13NO5S — CID 58802566

IUPAC3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid
SMILESCN(C)C(=O)c1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13NO5S/c1-12(2)10(13)7-4-8(11(14)15)6-9(5-7)18(3,16)17/h4-6H,1-3H3,(H,14,15)
InChIKeyATYPRQCDYFCSGA-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.49
Rot. Bonds3

About 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid

3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid (PubChem CID 58802566) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid
PubChem CID58802566
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid
SMILESCN(C)C(=O)c1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C11H13NO5S/c1-12(2)10(13)7-4-8(11(14)15)6-9(5-7)18(3,16)17/h4-6H,1-3H3,(H,14,15)
InChIKeyATYPRQCDYFCSGA-UHFFFAOYSA-N
XLogP0.49
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(dimethylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 70359048
tris(3-acetyl-N,N,5-trimethylbenzamide);3-(dimethylcarbamoyl)-5-methylbenzoic acid
CID 158680105
3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid
CID 174487745
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid
CID 168603146
3-amino-N-methyl-5-methylsulfonyl-N-propylbenzamide
CID 55009971
3,5-dihydroxy-N,N-dimethylbenzamide
CID 103893165
3,5-disulfobenzoic acid;trihydrochloride
CID 173375606
N,N,4-trimethyl-3-methylsulfonylbenzamide
CID 118473526
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid (CID 58802566) is 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid is CN(C)C(=O)c1cc(C(=O)O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid?
The InChIKey is ATYPRQCDYFCSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-12(2)10(13)7-4-8(11(14)15)6-9(5-7)18(3,16)17/h4-6H,1-3H3,(H,14,15).
What are the key properties of 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid?
3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid has a molecular weight of 271.29 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoyl)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 58802566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).