3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid

C12H16N2O5S — CID 119177471

IUPAC3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid
SMILESCc1cc(C(=O)NCCC(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H16N2O5S/c1-7-5-9(12(17)14-4-3-11(15)16)6-10(8(7)2)20(13,18)19/h5-6H,3-4H2,1-2H3,(H,14,17)(H,15,16)(H2,13,18,19)
InChIKeyFOSHBQNHAXCWBP-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.16
Rot. Bonds5

About 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid

3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid (PubChem CID 119177471) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid
PubChem CID119177471
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid
SMILESCc1cc(C(=O)NCCC(=O)O)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C12H16N2O5S/c1-7-5-9(12(17)14-4-3-11(15)16)6-10(8(7)2)20(13,18)19/h5-6H,3-4H2,1-2H3,(H,14,17)(H,15,16)(H2,13,18,19)
InChIKeyFOSHBQNHAXCWBP-UHFFFAOYSA-N
XLogP0.16
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]pentanoic acid
CID 119235149
7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid
CID 119227574
N-ethyl-3,4-dimethyl-5-sulfamoylbenzamide
CID 47109334
N-tert-butyl-3,4-dimethyl-5-sulfamoylbenzamide
CID 60656146
3-chloro-4-methyl-N-propyl-5-sulfamoylbenzamide
CID 65375338
3-bromo-4-methyl-N-pentyl-5-sulfamoylbenzamide
CID 81488626
N-[2-(diethylamino)-2-phenylethyl]-3,4-dimethyl-5-sulfamoylbenzamide
CID 78822026
3,4-dimethyl-N-(2-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 115643625
3-bromo-N-hexyl-4-methyl-5-sulfamoylbenzamide
CID 81479870
2,3-dimethyl-5-(2-methylsulfonylethylcarbamoyl)benzenesulfonyl chloride
CID 65370576
3,4-dimethyl-N-[4-(phenylcarbamoylamino)phenyl]-5-sulfamoylbenzamide
CID 166201010
N-(1-amino-2,3-dimethylbutan-2-yl)-3,4-dimethyl-5-sulfamoylbenzamide
CID 119608396

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid (CID 119177471) is 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid is Cc1cc(C(=O)NCCC(=O)O)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid?
The InChIKey is FOSHBQNHAXCWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-7-5-9(12(17)14-4-3-11(15)16)6-10(8(7)2)20(13,18)19/h5-6H,3-4H2,1-2H3,(H,14,17)(H,15,16)(H2,13,18,19).
What are the key properties of 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid?
3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 119177471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).