4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid

C12H16BrNO4S — CID 81371590

IUPAC4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
SMILESC[C@@H](NS(=O)(=O)CCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO4S/c1-9(10-4-2-5-11(13)8-10)14-19(17,18)7-3-6-12(15)16/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyJSESFXKWHZNTHW-SECBINFHSA-N
MW350.23 g/mol
LogP2.29
Rot. Bonds7

About 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid

4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid (PubChem CID 81371590) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
PubChem CID81371590
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
SMILESC[C@@H](NS(=O)(=O)CCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO4S/c1-9(10-4-2-5-11(13)8-10)14-19(17,18)7-3-6-12(15)16/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)/t9-/m1/s1
InChIKeyJSESFXKWHZNTHW-SECBINFHSA-N
XLogP2.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]propanoic acid
CID 81371671
2-[[(1S)-1-(3-bromophenyl)ethyl]sulfamoyl]acetic acid
CID 81371672
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroethanesulfonamide
CID 107858584
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
N-[(1R)-1-(3-bromophenyl)ethyl]-1-chloromethanesulfonamide
CID 107858585
N-[1-(3-bromophenyl)ethyl]-2-(cyclopropylamino)ethanesulfonamide
CID 106002819
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65056761
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858598
N-[1-(3-bromophenyl)ethyl]-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56513401
N-[1-(3-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 22201304
4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid
CID 43697794

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid?
The IUPAC name of 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid (CID 81371590) is 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid?
The canonical SMILES for 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid is C[C@@H](NS(=O)(=O)CCCC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid?
The InChIKey is JSESFXKWHZNTHW-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-9(10-4-2-5-11(13)8-10)14-19(17,18)7-3-6-12(15)16/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)/t9-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid?
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid is sourced from PubChem (CID 81371590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).