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

C12H17NO4S2 — CID 7426963

IUPACmethyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S2/c1-17-12(14)11(8-9-18-2)13-19(15,16)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyTUNPYYXZRSMGIA-NSHDSACASA-N
MW303.41 g/mol
LogP1.26
Rot. Bonds7

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

methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 7426963) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID7426963
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Namemethyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S2/c1-17-12(14)11(8-9-18-2)13-19(15,16)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyTUNPYYXZRSMGIA-NSHDSACASA-N
XLogP1.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
CID 21233948
[2-(dimethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982744
methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 132936160
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982765
2-(benzenesulfonamido)-N,N-diethyl-4-methylsulfanylbutanamide
CID 51149693
2-(benzenesulfonamido)-N-[2-(2-methoxyethoxy)ethyl]-4-methylsulfanylbutanamide
CID 55685228
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 2409511
methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
CID 2736110
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55324138
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55539274
(2S)-2-(benzenesulfonamido)-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 26709302

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 7426963) is methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is TUNPYYXZRSMGIA-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-17-12(14)11(8-9-18-2)13-19(15,16)10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 303.41 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 7426963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).