3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid

C11H11BrN2O4S — CID 120606495

IUPAC3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C11H11BrN2O4S/c1-14(5-4-11(15)16)19(17,18)9-3-2-8(7-13)10(12)6-9/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyIBGHBQHUFNVHKS-UHFFFAOYSA-N
MW347.19 g/mol
LogP1.42
Rot. Bonds5

About 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid

3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid (PubChem CID 120606495) has the molecular formula C11H11BrN2O4S and a molecular weight of 347.19 g/mol. Its IUPAC name is 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid
PubChem CID120606495
Molecular FormulaC11H11BrN2O4S
Molecular Weight347.19 g/mol
Exact Mass345.96
IUPAC Name3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C11H11BrN2O4S/c1-14(5-4-11(15)16)19(17,18)9-3-2-8(7-13)10(12)6-9/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyIBGHBQHUFNVHKS-UHFFFAOYSA-N
XLogP1.42
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
CID 106833062
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
3-[(6-cyano-3-pyridinyl)sulfonyl-methylamino]propanoic acid
CID 115776606
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
CID 82164400
3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
CID 60990026
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
4-[(5-chloro-2-cyanophenyl)sulfonyl-methylamino]butanoic acid
CID 43245320
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461
4-cyano-N,3-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 106833221
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid (CID 120606495) is 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)c1ccc(C#N)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is IBGHBQHUFNVHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4S/c1-14(5-4-11(15)16)19(17,18)9-3-2-8(7-13)10(12)6-9/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid?
3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 347.19 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 120606495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).