methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate

C14H20BrNO4S — CID 65480621

IUPACmethyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO4S/c1-10(2)8-13(14(17)20-3)16-21(18,19)12-6-4-11(9-15)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3
InChIKeySCFXAICRTTZYLB-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.45
Rot. Bonds7

About methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate

methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate (PubChem CID 65480621) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
PubChem CID65480621
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Namemethyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO4S/c1-10(2)8-13(14(17)20-3)16-21(18,19)12-6-4-11(9-15)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3
InChIKeySCFXAICRTTZYLB-UHFFFAOYSA-N
XLogP2.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
CID 65480230
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate
CID 24867958
tert-butyl (2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 10767122
methyl 4-methyl-2-[[2-[(4-propylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 3563326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate (CID 65480621) is methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate?
The InChIKey is SCFXAICRTTZYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-10(2)8-13(14(17)20-3)16-21(18,19)12-6-4-11(9-15)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate?
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate has a molecular weight of 378.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 65480621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).