4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid

C26H29NO7S2 — CID 174818638

IUPAC4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid
SMILESCCCS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1ccc(C(N)=O)cc1S(C)(=O)=O
InChIInChI=1S/C17H18O4S.C9H11NO3S/c1-3-8-22(20,21)16-10-14(9-15(11-16)17(18)19)13-6-4-12(2)5-7-13;1-6-3-4-7(9(10)11)5-8(6)14(2,12)13/h4-7,9-11H,3,8H2,1-2H3,(H,18,19);3-5H,1-2H3,(H2,10,11)
InChIKeyWDWPKTUWBCYODR-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.04
Rot. Bonds7

About 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid

4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid (PubChem CID 174818638) has the molecular formula C26H29NO7S2 and a molecular weight of 531.65 g/mol. Its IUPAC name is 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid
PubChem CID174818638
Molecular FormulaC26H29NO7S2
Molecular Weight531.65 g/mol
Exact Mass531.14
IUPAC Name4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid
SMILESCCCS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1ccc(C(N)=O)cc1S(C)(=O)=O
InChIInChI=1S/C17H18O4S.C9H11NO3S/c1-3-8-22(20,21)16-10-14(9-15(11-16)17(18)19)13-6-4-12(2)5-7-13;1-6-3-4-7(9(10)11)5-8(6)14(2,12)13/h4-7,9-11H,3,8H2,1-2H3,(H,18,19);3-5H,1-2H3,(H2,10,11)
InChIKeyWDWPKTUWBCYODR-UHFFFAOYSA-N
XLogP4.04
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylphenyl)-5-propylsulfonylbenzoic acid
CID 67523226
4-amino-3-propylsulfonylbenzamide
CID 63355743
acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
CID 174526101
3-(4-methylphenyl)-4-methylsulfonylbenzoic acid
CID 175686540
6-methylazulene-2-carboxylic acid
CID 57055895
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818
3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117449866
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
N,N,4-trimethyl-3-methylsulfonylbenzamide
CID 118473526

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid?
The IUPAC name of 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid (CID 174818638) is 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid.
What is the SMILES notation for 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid?
The canonical SMILES for 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid is CCCS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.Cc1ccc(C(N)=O)cc1S(C)(=O)=O.
What is the InChIKey of 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid?
The InChIKey is WDWPKTUWBCYODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S.C9H11NO3S/c1-3-8-22(20,21)16-10-14(9-15(11-16)17(18)19)13-6-4-12(2)5-7-13;1-6-3-4-7(9(10)11)5-8(6)14(2,12)13/h4-7,9-11H,3,8H2,1-2H3,(H,18,19);3-5H,1-2H3,(H2,10,11).
What are the key properties of 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid?
4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid has a molecular weight of 531.65 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfonylbenzamide;3-(4-methylphenyl)-5-propylsulfonylbenzoic acid is sourced from PubChem (CID 174818638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).