3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid

C16H21NO6S — CID 119257900

IUPAC3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CCC2CCOCC2)cc(C(=O)O)c1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)14-9-12(16(19)20)8-13(10-14)17-15(18)3-2-11-4-6-23-7-5-11/h8-11H,2-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyKIPTWSOOIKQVME-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.93
Rot. Bonds6

About 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid

3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid (PubChem CID 119257900) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
PubChem CID119257900
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)CCC2CCOCC2)cc(C(=O)O)c1
InChIInChI=1S/C16H21NO6S/c1-24(21,22)14-9-12(16(19)20)8-13(10-14)17-15(18)3-2-11-4-6-23-7-5-11/h8-11H,2-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyKIPTWSOOIKQVME-UHFFFAOYSA-N
XLogP1.93
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257723
3-(5-methoxypentanoylamino)-5-methylsulfonylbenzoic acid
CID 119257683
3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257901
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257644
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
CID 119257865
N-[2,6-dichloro-4-(3-cyclohexylpropanoylamino)phenyl]-4-methylsulfonylbenzamide
CID 55557340

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid (CID 119257900) is 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid is CS(=O)(=O)c1cc(NC(=O)CCC2CCOCC2)cc(C(=O)O)c1.
What is the InChIKey of 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid?
The InChIKey is KIPTWSOOIKQVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-24(21,22)14-9-12(16(19)20)8-13(10-14)17-15(18)3-2-11-4-6-23-7-5-11/h8-11H,2-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid?
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid has a molecular weight of 355.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 119257900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).