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

C14H20BrNO4S — CID 60828995

IUPAC3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)N(CCC(=O)O)C(C)(C)C)ccc1Br
InChIInChI=1S/C14H20BrNO4S/c1-10-9-11(5-6-12(10)15)21(19,20)16(14(2,3)4)8-7-13(17)18/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyFKGXBICUUWLMQM-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.02
Rot. Bonds5

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

3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid (PubChem CID 60828995) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid
PubChem CID60828995
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)N(CCC(=O)O)C(C)(C)C)ccc1Br
InChIInChI=1S/C14H20BrNO4S/c1-10-9-11(5-6-12(10)15)21(19,20)16(14(2,3)4)8-7-13(17)18/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyFKGXBICUUWLMQM-UHFFFAOYSA-N
XLogP3.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-chlorophenyl)sulfonyl-tert-butylamino]propanoic acid
CID 106605247
3-[tert-butyl-(2,5-dimethylphenyl)sulfonylamino]propanoic acid
CID 60829315
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
2-[tert-butyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetic acid
CID 79262493
3-[(4-bromo-3-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266499
4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide
CID 54917653
3-[tert-butyl-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]propanoic acid
CID 103414111
N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618
4-bromo-3-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 7938230
2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid
CID 28590060
4-bromo-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941900
4-bromo-3-methylbenzenesulfonyl bromide
CID 130493717

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid (CID 60828995) is 3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid is Cc1cc(S(=O)(=O)N(CCC(=O)O)C(C)(C)C)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid?
The InChIKey is FKGXBICUUWLMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-10-9-11(5-6-12(10)15)21(19,20)16(14(2,3)4)8-7-13(17)18/h5-6,9H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid?
3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid has a molecular weight of 378.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methylphenyl)sulfonyl-tert-butylamino]propanoic acid is sourced from PubChem (CID 60828995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).