3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid

C13H17BrClNO4S — CID 106605247

IUPAC3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO4S/c1-13(2,3)16(7-6-12(17)18)21(19,20)9-4-5-11(15)10(14)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyAFCTXFSIGAIXKC-UHFFFAOYSA-N
MW398.71 g/mol
LogP3.37
Rot. Bonds5

About 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid

3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid (PubChem CID 106605247) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid
PubChem CID106605247
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO4S/c1-13(2,3)16(7-6-12(17)18)21(19,20)9-4-5-11(15)10(14)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyAFCTXFSIGAIXKC-UHFFFAOYSA-N
XLogP3.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid
CID 60828995
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
4-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 106605335
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 106545297
3-[(3-bromo-4-chlorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 106545570
3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 60829315
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
2-[(2-amino-2-oxoethyl)-(3-bromo-4-chlorophenyl)sulfonylamino]acetamide
CID 106546067
3-bromo-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 106606276
3-bromo-4-chloro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 106546244
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid (CID 106605247) is 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid is CC(C)(C)N(CCC(=O)O)S(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid?
The InChIKey is AFCTXFSIGAIXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c1-13(2,3)16(7-6-12(17)18)21(19,20)9-4-5-11(15)10(14)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid?
3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid has a molecular weight of 398.71 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid is sourced from PubChem (CID 106605247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).