methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C14H21NO4S2 — CID 132936160

IUPACmethyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO4S2/c1-10-7-11(2)9-12(8-10)21(17,18)15-13(5-6-20-4)14(16)19-3/h7-9,13,15H,5-6H2,1-4H3
InChIKeyPKXTWDZRUFIRIO-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.88
Rot. Bonds7

About methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 132936160) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID132936160
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NS(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO4S2/c1-10-7-11(2)9-12(8-10)21(17,18)15-13(5-6-20-4)14(16)19-3/h7-9,13,15H,5-6H2,1-4H3
InChIKeyPKXTWDZRUFIRIO-UHFFFAOYSA-N
XLogP1.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
methyl (2S)-2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoate
CID 2736110
methyl 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
CID 21233948
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4829943
2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid
CID 81086194
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244974
propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3702706
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 132936160) is methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NS(=O)(=O)c1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is PKXTWDZRUFIRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-10-7-11(2)9-12(8-10)21(17,18)15-13(5-6-20-4)14(16)19-3/h7-9,13,15H,5-6H2,1-4H3.
What are the key properties of methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 331.46 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 132936160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).