3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid

C14H19NO5S — CID 94804400

IUPAC3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid
SMILESCC(C)CNC(=O)CS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-10(2)7-15-13(16)9-21(19,20)8-11-4-3-5-12(6-11)14(17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDYSVNMGDLHXFEO-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.07
Rot. Bonds7

About 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid

3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid (PubChem CID 94804400) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid
PubChem CID94804400
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid
SMILESCC(C)CNC(=O)CS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H19NO5S/c1-10(2)7-15-13(16)9-21(19,20)8-11-4-3-5-12(6-11)14(17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDYSVNMGDLHXFEO-UHFFFAOYSA-N
XLogP1.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-(butylsulfonylmethyl)benzoic acid
CID 43615611
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
3-[(2-methylphenyl)methylsulfonylmethyl]benzoic acid
CID 60710313
3-[[2-oxo-2-(pentan-2-ylamino)ethyl]sulfonylmethyl]-N-phenylbenzamide
CID 167785133
3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid
CID 113480815
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
N,3-bis(2-methylpropyl)benzamide
CID 176945198
2-benzylsulfonyl-N-propylacetamide
CID 47155800
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106348589

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid?
The IUPAC name of 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid (CID 94804400) is 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid is CC(C)CNC(=O)CS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid?
The InChIKey is DYSVNMGDLHXFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-10(2)7-15-13(16)9-21(19,20)8-11-4-3-5-12(6-11)14(17)18/h3-6,10H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid?
3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 94804400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).