[(3-bromophenyl)sulfonylamino] hexanoate

C12H16BrNO4S — CID 174365163

IUPAC[(3-bromophenyl)sulfonylamino] hexanoate
SMILESCCCCCC(=O)ONS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO4S/c1-2-3-4-8-12(15)18-14-19(16,17)11-7-5-6-10(13)9-11/h5-7,9,14H,2-4,8H2,1H3
InChIKeyATJMHZDPLVWUMV-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.77
Rot. Bonds7

About [(3-bromophenyl)sulfonylamino] hexanoate

[(3-bromophenyl)sulfonylamino] hexanoate (PubChem CID 174365163) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is [(3-bromophenyl)sulfonylamino] hexanoate.

Molecular Properties

Compound Name[(3-bromophenyl)sulfonylamino] hexanoate
PubChem CID174365163
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name[(3-bromophenyl)sulfonylamino] hexanoate
SMILESCCCCCC(=O)ONS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO4S/c1-2-3-4-8-12(15)18-14-19(16,17)11-7-5-6-10(13)9-11/h5-7,9,14H,2-4,8H2,1H3
InChIKeyATJMHZDPLVWUMV-UHFFFAOYSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3-methoxyphenyl)sulfonylamino] butanoate
CID 90797879
3-bromo-N-hexylbenzenesulfonamide
CID 31481292
[[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate
CID 91477105
[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate
CID 57013065
3-[(3-bromophenyl)sulfonylamino]-N-(3-methylbutan-2-yl)propanamide
CID 55376365
1-(3-bromophenyl)dodecan-1-one
CID 146009457
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
3-[(3-bromophenyl)sulfonylamino]-N-[4-(propanoylamino)phenyl]propanamide
CID 55846241
(2R)-2-[(3-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 8800873
(3-hexanoyloxyphenyl) 3-bromobenzoate
CID 91728311
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419

Frequently Asked Questions

What is the IUPAC name of [(3-bromophenyl)sulfonylamino] hexanoate?
The IUPAC name of [(3-bromophenyl)sulfonylamino] hexanoate (CID 174365163) is [(3-bromophenyl)sulfonylamino] hexanoate.
What is the SMILES notation for [(3-bromophenyl)sulfonylamino] hexanoate?
The canonical SMILES for [(3-bromophenyl)sulfonylamino] hexanoate is CCCCCC(=O)ONS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of [(3-bromophenyl)sulfonylamino] hexanoate?
The InChIKey is ATJMHZDPLVWUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-2-3-4-8-12(15)18-14-19(16,17)11-7-5-6-10(13)9-11/h5-7,9,14H,2-4,8H2,1H3.
What are the key properties of [(3-bromophenyl)sulfonylamino] hexanoate?
[(3-bromophenyl)sulfonylamino] hexanoate has a molecular weight of 350.23 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-bromophenyl)sulfonylamino] hexanoate is sourced from PubChem (CID 174365163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).