3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid

C11H15BrN2O4S — CID 106342763

IUPAC3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
SMILESCS(=O)(=O)NCCCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H15BrN2O4S/c1-19(17,18)14-4-2-3-13-10-6-8(11(15)16)5-9(12)7-10/h5-7,13-14H,2-4H2,1H3,(H,15,16)
InChIKeyVSPNKBJCVIVOBN-UHFFFAOYSA-N
MW351.22 g/mol
LogP1.50
Rot. Bonds7

About 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid

3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid (PubChem CID 106342763) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
PubChem CID106342763
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid
SMILESCS(=O)(=O)NCCCNc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H15BrN2O4S/c1-19(17,18)14-4-2-3-13-10-6-8(11(15)16)5-9(12)7-10/h5-7,13-14H,2-4H2,1H3,(H,15,16)
InChIKeyVSPNKBJCVIVOBN-UHFFFAOYSA-N
XLogP1.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(pentylamino)benzoic acid
CID 102822403
3-bromo-5-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342816
3-bromo-5-(2-sulfamoylethylamino)benzoic acid
CID 102822453
3-bromo-5-(3,3-dimethylbutylamino)benzoic acid
CID 102823430
3-bromo-5-(ethylsulfamoylamino)benzoic acid
CID 114806789
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
4-bromo-2-fluoro-6-[3-(methanesulfonamido)propylamino]benzamide
CID 133440884
3-bromo-5-(2,2-dimethylheptylamino)benzoic acid
CID 102823205
3-bromo-5-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 102822610
disodium;hydride;5-(octadecylamino)benzene-1,3-dicarboxylic acid
CID 173436352
N-(3-bromophenyl)-2-[3-(methanesulfonamido)propylamino]acetamide
CID 103820248
3-bromo-5-(2-methylsulfonylpropanoylamino)benzoic acid
CID 113421883

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid (CID 106342763) is 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid is CS(=O)(=O)NCCCNc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid?
The InChIKey is VSPNKBJCVIVOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-19(17,18)14-4-2-3-13-10-6-8(11(15)16)5-9(12)7-10/h5-7,13-14H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid?
3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid has a molecular weight of 351.22 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-(methanesulfonamido)propylamino]benzoic acid is sourced from PubChem (CID 106342763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).