methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate

C13H19NO4S — CID 807762

IUPACmethyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-10(2)9-12(13(15)18-3)14-19(16,17)11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m0/s1
InChIKeyKKKWVCLVKMYSIM-LBPRGKRZSA-N
MW285.37 g/mol
LogP1.55
Rot. Bonds6

About methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate

methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate (PubChem CID 807762) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate
PubChem CID807762
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19NO4S/c1-10(2)9-12(13(15)18-3)14-19(16,17)11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m0/s1
InChIKeyKKKWVCLVKMYSIM-LBPRGKRZSA-N
XLogP1.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate (CID 807762) is methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate?
The InChIKey is KKKWVCLVKMYSIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-10(2)9-12(13(15)18-3)14-19(16,17)11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate?
methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate has a molecular weight of 285.37 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzenesulfonamido)-4-methylpentanoate is sourced from PubChem (CID 807762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).