methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate

C18H21NO4S2 — CID 3320573

IUPACmethyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S2/c1-14-8-10-16(11-9-14)25(21,22)19-17(18(20)23-2)13-24-12-15-6-4-3-5-7-15/h3-11,17,19H,12-13H2,1-2H3
InChIKeyKKIRCYQNHSBOLS-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.75
Rot. Bonds8

About methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 3320573) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID3320573
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Namemethyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S2/c1-14-8-10-16(11-9-14)25(21,22)19-17(18(20)23-2)13-24-12-15-6-4-3-5-7-15/h3-11,17,19H,12-13H2,1-2H3
InChIKeyKKIRCYQNHSBOLS-UHFFFAOYSA-N
XLogP2.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
CID 562514
methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 3825088
methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate
CID 3678182
2-[(4-acetamidophenyl)sulfonylamino]-3-benzylsulfanylpropanoic acid
CID 3827036
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 3320573) is methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is KKIRCYQNHSBOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-14-8-10-16(11-9-14)25(21,22)19-17(18(20)23-2)13-24-12-15-6-4-3-5-7-15/h3-11,17,19H,12-13H2,1-2H3.
What are the key properties of methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 379.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3320573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).