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

C17H17ClFNO4S2 — CID 3825088

IUPACmethyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFNO4S2/c1-24-17(21)16(11-25-10-12-5-3-2-4-6-12)20-26(22,23)13-7-8-15(19)14(18)9-13/h2-9,16,20H,10-11H2,1H3
InChIKeyIDIFRDHGKVHYFF-UHFFFAOYSA-N
MW417.91 g/mol
LogP3.23
Rot. Bonds8

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

methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 3825088) has the molecular formula C17H17ClFNO4S2 and a molecular weight of 417.91 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID3825088
Molecular FormulaC17H17ClFNO4S2
Molecular Weight417.91 g/mol
Exact Mass417.03
IUPAC Namemethyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFNO4S2/c1-24-17(21)16(11-25-10-12-5-3-2-4-6-12)20-26(22,23)13-7-8-15(19)14(18)9-13/h2-9,16,20H,10-11H2,1H3
InChIKeyIDIFRDHGKVHYFF-UHFFFAOYSA-N
XLogP3.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl 3-benzylsulfanyl-2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]propanoate
CID 3678182
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688
methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
CID 562514
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-phenylacetamide
CID 51291589
(2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541863
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (CID 3825088) is methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is COC(=O)C(CSCc1ccccc1)NS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is IDIFRDHGKVHYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4S2/c1-24-17(21)16(11-25-10-12-5-3-2-4-6-12)20-26(22,23)13-7-8-15(19)14(18)9-13/h2-9,16,20H,10-11H2,1H3.
What are the key properties of methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 417.91 g/mol, XLogP of 3.23, 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-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3825088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).