butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate

C15H22INO4S — CID 139801299

IUPACbutyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate
SMILESCCCCOC(=O)[C@H](CCI)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H22INO4S/c1-2-3-11-21-15(18)14(9-10-16)17-22(19,20)12-13-7-5-4-6-8-13/h4-8,14,17H,2-3,9-12H2,1H3/t14-/m0/s1
InChIKeyADXJHEBSPBMCCD-AWEZNQCLSA-N
MW439.32 g/mol
LogP2.64
Rot. Bonds10

About butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate

butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate (PubChem CID 139801299) has the molecular formula C15H22INO4S and a molecular weight of 439.32 g/mol. Its IUPAC name is butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate
PubChem CID139801299
Molecular FormulaC15H22INO4S
Molecular Weight439.32 g/mol
Exact Mass439.03
IUPAC Namebutyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate
SMILESCCCCOC(=O)[C@H](CCI)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H22INO4S/c1-2-3-11-21-15(18)14(9-10-16)17-22(19,20)12-13-7-5-4-6-8-13/h4-8,14,17H,2-3,9-12H2,1H3/t14-/m0/s1
InChIKeyADXJHEBSPBMCCD-AWEZNQCLSA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-{[benzylsulfonyl]amino}acetate
CID 2249662
2-(2-Phenylethenesulfonamido)propanoic acid
CID 5919088
2-(Phenylmethanesulfonamido)propanoic acid
CID 4083565
N-(2-oxooxolan-3-yl)-2-phenylethanesulfonamide
CID 44394448
methyl (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 819500
N-(2-oxooxolan-3-yl)-3-phenylpropane-1-sulfonamide
CID 44394386
N-(2-oxooxolan-3-yl)-1-phenylmethanesulfonamide
CID 86010470
2-oxo-N-(2-oxooxolan-3-yl)-3-phenylpropane-1-sulfonamide
CID 155558988
Benzeneethanesulfonamide, N-[(3R)-2-oxo-3-oxetanyl]-
CID 492066
Benzeneethanesulfonamide, N-[(3S)-2-oxo-3-oxetanyl]-
CID 492068
Benzeneethanesulfonamide, N-[(2R,3S)-2-methyl-4-oxo-3-oxetanyl]-
CID 492072
Benzeneethanesulfonamide, N-[(2S,3R)-2-methyl-4-oxo-3-oxetanyl]-
CID 492074

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate?
The IUPAC name of butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate (CID 139801299) is butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate.
What is the SMILES notation for butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate?
The canonical SMILES for butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate is CCCCOC(=O)[C@H](CCI)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate?
The InChIKey is ADXJHEBSPBMCCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22INO4S/c1-2-3-11-21-15(18)14(9-10-16)17-22(19,20)12-13-7-5-4-6-8-13/h4-8,14,17H,2-3,9-12H2,1H3/t14-/m0/s1.
What are the key properties of butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate?
butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate has a molecular weight of 439.32 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(benzylsulfonylamino)-4-iodobutanoate is sourced from PubChem (CID 139801299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).