3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid

C14H20BrNO4S — CID 60950386

IUPAC3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid
SMILESCCCN(C(C)c1ccccc1Br)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C14H20BrNO4S/c1-3-9-16(21(19,20)10-8-14(17)18)11(2)12-6-4-5-7-13(12)15/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyJRAPJBYOHCXCJE-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.03
Rot. Bonds8

About 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid

3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid (PubChem CID 60950386) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid
PubChem CID60950386
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid
SMILESCCCN(C(C)c1ccccc1Br)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C14H20BrNO4S/c1-3-9-16(21(19,20)10-8-14(17)18)11(2)12-6-4-5-7-13(12)15/h4-7,11H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyJRAPJBYOHCXCJE-UHFFFAOYSA-N
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]ethenesulfonamide
CID 44142180
methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate
CID 44602037
(2S)-2-[(4-bromophenyl)methyl-[2-(prop-2-ynylamino)ethylsulfonyl]amino]propanoic acid
CID 44601991
Methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate
CID 44602025
1-[(2-Bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2901091
3-[1-(2-Fluorophenyl)ethyl-methylsulfamoyl]propanoic acid
CID 54876236
2-[(2-Bromo-5-fluorophenyl)methylsulfamoyl]propanoic acid
CID 54947760
2-[Ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]acetic acid
CID 60950551
4-[Ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]butanoic acid
CID 60950552
3-[Ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid
CID 60950713
4-[1-(4-Fluorophenyl)ethyl-methylsulfamoyl]butanoic acid
CID 60950962
3-[1-(4-Fluorophenyl)ethyl-methylsulfamoyl]propanoic acid
CID 60950963

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid?
The IUPAC name of 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid (CID 60950386) is 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid is CCCN(C(C)c1ccccc1Br)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid?
The InChIKey is JRAPJBYOHCXCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-3-9-16(21(19,20)10-8-14(17)18)11(2)12-6-4-5-7-13(12)15/h4-7,11H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid?
3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid has a molecular weight of 378.29 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromophenyl)ethyl-propylsulfamoyl]propanoic acid is sourced from PubChem (CID 60950386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).