3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid

C13H17BrN2O5S — CID 122111706

IUPAC3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCc1c(C(=O)N(C)CC(C)C(=O)O)cc(Br)cc1S(N)(=O)=O
InChIInChI=1S/C13H17BrN2O5S/c1-7(13(18)19)6-16(3)12(17)10-4-9(14)5-11(8(10)2)22(15,20)21/h4-5,7H,6H2,1-3H3,(H,18,19)(H2,15,20,21)
InChIKeyQGSPBZIZWBXRFW-UHFFFAOYSA-N
MW393.26 g/mol
LogP1.20
Rot. Bonds5

About 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid

3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122111706) has the molecular formula C13H17BrN2O5S and a molecular weight of 393.26 g/mol. Its IUPAC name is 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID122111706
Molecular FormulaC13H17BrN2O5S
Molecular Weight393.26 g/mol
Exact Mass392.00
IUPAC Name3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCc1c(C(=O)N(C)CC(C)C(=O)O)cc(Br)cc1S(N)(=O)=O
InChIInChI=1S/C13H17BrN2O5S/c1-7(13(18)19)6-16(3)12(17)10-4-9(14)5-11(8(10)2)22(15,20)21/h4-5,7H,6H2,1-3H3,(H,18,19)(H2,15,20,21)
InChIKeyQGSPBZIZWBXRFW-UHFFFAOYSA-N
XLogP1.20
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(2-methoxyethyl)-N,2-dimethyl-3-sulfamoylbenzamide
CID 65387443
5-bromo-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]-3-sulfamoylbenzamide
CID 65387721
2-methyl-3-[methyl-(5-methyl-4-sulfamoylfuran-2-carbonyl)amino]propanoic acid
CID 119228618
3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 120524139
5-bromo-2-methyl-N-(2-methylpropyl)-3-sulfamoylbenzamide
CID 65375575
5-bromo-N-(cyclopropylmethyl)-N-ethyl-2-methyl-3-sulfamoylbenzamide
CID 65388297
5-bromo-2-methyl-N-propyl-3-sulfamoylbenzamide
CID 65375922
5-bromo-2-methyl-N-(4-methylpentan-2-yl)-3-sulfamoylbenzamide
CID 65387785
5-bromo-N-[(2R)-3,3-dimethylbutan-2-yl]-2-methyl-3-sulfamoylbenzamide
CID 95786902
5-bromo-2-methyl-N-pentan-3-yl-3-sulfamoylbenzamide
CID 65373125
5-bromo-2-methyl-N-(3-methylpentan-2-yl)-3-sulfamoylbenzamide
CID 65389241
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid (CID 122111706) is 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid is Cc1c(C(=O)N(C)CC(C)C(=O)O)cc(Br)cc1S(N)(=O)=O.
What is the InChIKey of 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is QGSPBZIZWBXRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O5S/c1-7(13(18)19)6-16(3)12(17)10-4-9(14)5-11(8(10)2)22(15,20)21/h4-5,7H,6H2,1-3H3,(H,18,19)(H2,15,20,21).
What are the key properties of 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid?
3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 393.26 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).