3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid

C18H21NO4S — CID 166258589

IUPAC3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid
SMILESCc1cc(NCC(C)c2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C18H21NO4S/c1-12-8-15(18(20)21)10-16(9-12)19-11-13(2)14-4-6-17(7-5-14)24(3,22)23/h4-10,13,19H,11H2,1-3H3,(H,20,21)
InChIKeyVUWYIPLAVQJAOA-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.31
Rot. Bonds6

About 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid

3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid (PubChem CID 166258589) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid
PubChem CID166258589
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid
SMILESCc1cc(NCC(C)c2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C18H21NO4S/c1-12-8-15(18(20)21)10-16(9-12)19-11-13(2)14-4-6-17(7-5-14)24(3,22)23/h4-10,13,19H,11H2,1-3H3,(H,20,21)
InChIKeyVUWYIPLAVQJAOA-UHFFFAOYSA-N
XLogP3.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid?
The IUPAC name of 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid (CID 166258589) is 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid.
What is the SMILES notation for 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid?
The canonical SMILES for 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid is Cc1cc(NCC(C)c2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid?
The InChIKey is VUWYIPLAVQJAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-8-15(18(20)21)10-16(9-12)19-11-13(2)14-4-6-17(7-5-14)24(3,22)23/h4-10,13,19H,11H2,1-3H3,(H,20,21).
What are the key properties of 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid?
3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(4-methylsulfonylphenyl)propylamino]benzoic acid is sourced from PubChem (CID 166258589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).