3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid

C19H21NO5S — CID 119257783

IUPAC3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
SMILESCc1ccc(CCC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C19H21NO5S/c1-12-4-5-14(13(2)8-12)6-7-18(21)20-16-9-15(19(22)23)10-17(11-16)26(3,24)25/h4-5,8-11H,6-7H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGQHMQVDURGARTD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.98
Rot. Bonds6

About 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid

3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid (PubChem CID 119257783) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
PubChem CID119257783
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
SMILESCc1ccc(CCC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C19H21NO5S/c1-12-4-5-14(13(2)8-12)6-7-18(21)20-16-9-15(19(22)23)10-17(11-16)26(3,24)25/h4-5,8-11H,6-7H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGQHMQVDURGARTD-UHFFFAOYSA-N
XLogP2.98
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257644
N-[4-[3-(2,4-dimethylphenyl)propanoylamino]phenyl]-2,2-dimethylpropanamide
CID 24647268
N-[4-(carbamoylamino)phenyl]-3-(2,4-dimethylphenyl)propanamide
CID 33155134
3-[3-(2,4-dimethylphenyl)propanoylamino]-N-methylbenzamide
CID 24620392
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
CID 119257865
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257653
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid (CID 119257783) is 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid is Cc1ccc(CCC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid?
The InChIKey is GQHMQVDURGARTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12-4-5-14(13(2)8-12)6-7-18(21)20-16-9-15(19(22)23)10-17(11-16)26(3,24)25/h4-5,8-11H,6-7H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid?
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).