[(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate

C12H13BrN2O4S — CID 7993728

IUPAC[(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate
SMILESC[C@H](C#N)OC(=O)CCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H13BrN2O4S/c1-9(8-14)19-12(16)6-7-15-20(17,18)11-5-3-2-4-10(11)13/h2-5,9,15H,6-7H2,1H3/t9-/m1/s1
InChIKeyGQNXKEDRSNQXOO-SECBINFHSA-N
MW361.22 g/mol
LogP1.57
Rot. Bonds6

About [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate

[(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate (PubChem CID 7993728) has the molecular formula C12H13BrN2O4S and a molecular weight of 361.22 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate
PubChem CID7993728
Molecular FormulaC12H13BrN2O4S
Molecular Weight361.22 g/mol
Exact Mass359.98
IUPAC Name[(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate
SMILESC[C@H](C#N)OC(=O)CCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H13BrN2O4S/c1-9(8-14)19-12(16)6-7-15-20(17,18)11-5-3-2-4-10(11)13/h2-5,9,15H,6-7H2,1H3/t9-/m1/s1
InChIKeyGQNXKEDRSNQXOO-SECBINFHSA-N
XLogP1.57
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Bromobenzenesulfonamido)propanoic acid
CID 2473181
Ethyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]acetate
CID 16060178
[(1S)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
CID 7485285
[(1R)-1-cyanoethyl] 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]acetate
CID 7485286
[(1S)-1-cyanoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8337599
[(1R)-1-cyanoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8337602
Methyl 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 60639552
Ethyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060125
Methyl 3-((2-bromo-4-fluorophenyl)sulfonamido)propanoate
CID 61060734
Ethyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 61501853
Ethyl 3-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoate
CID 61798314
Ethyl 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 61961032

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate?
The IUPAC name of [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate (CID 7993728) is [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate is C[C@H](C#N)OC(=O)CCNS(=O)(=O)c1ccccc1Br.
What is the InChIKey of [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate?
The InChIKey is GQNXKEDRSNQXOO-SECBINFHSA-N. The full InChI is InChI=1S/C12H13BrN2O4S/c1-9(8-14)19-12(16)6-7-15-20(17,18)11-5-3-2-4-10(11)13/h2-5,9,15H,6-7H2,1H3/t9-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate?
[(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate has a molecular weight of 361.22 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 3-[(2-bromophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7993728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).