4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid

C12H15BrN2O5S — CID 136544396

IUPAC4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid
SMILESCCCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-2-5-15(7-11(14)16)21(19,20)10-4-3-8(12(17)18)6-9(10)13/h3-4,6H,2,5,7H2,1H3,(H2,14,16)(H,17,18)
InChIKeyBYCGRUQNLZSGGG-UHFFFAOYSA-N
MW379.23 g/mol
LogP1.03
Rot. Bonds7

About 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid

4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid (PubChem CID 136544396) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid
PubChem CID136544396
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid
SMILESCCCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-2-5-15(7-11(14)16)21(19,20)10-4-3-8(12(17)18)6-9(10)13/h3-4,6H,2,5,7H2,1H3,(H2,14,16)(H,17,18)
InChIKeyBYCGRUQNLZSGGG-UHFFFAOYSA-N
XLogP1.03
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butyl-(2,4-dibromophenyl)sulfonylamino]acetamide
CID 47318380
2-[butyl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetamide
CID 80711575
4-(dipropylsulfamoyl)-3-(trifluoromethyl)benzoic acid
CID 154156894
3-bromo-4-[2,2-difluoroethyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 107479033
2-[(2,5-dibromophenyl)sulfonyl-propylamino]-N'-hydroxyethanimidamide
CID 76927504
2-[(4-bromophenyl)sulfonyl-butylamino]acetamide
CID 47204425
4-amino-2-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105488
2-[(2-bromo-4-fluorophenyl)sulfonyl-(2-cyclohexylethyl)amino]acetamide
CID 86879612
3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 81471119
4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 79378929
3-[(2-amino-2-oxoethyl)-ethylsulfamoyl]benzoic acid
CID 103101549
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
CID 43374042

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid (CID 136544396) is 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid is CCCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid?
The InChIKey is BYCGRUQNLZSGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-2-5-15(7-11(14)16)21(19,20)10-4-3-8(12(17)18)6-9(10)13/h3-4,6H,2,5,7H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid?
4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid has a molecular weight of 379.23 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-propylsulfamoyl]-3-bromobenzoic acid is sourced from PubChem (CID 136544396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).