(4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate

C17H18ClNO4S2 — CID 7738966

IUPAC(4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCSc1ccc(COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO4S2/c1-24-15-6-2-13(3-7-15)12-23-17(20)10-11-19-25(21,22)16-8-4-14(18)5-9-16/h2-9,19H,10-12H2,1H3
InChIKeyFVTDZWAHXAYINL-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.47
Rot. Bonds8

About (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate

(4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 7738966) has the molecular formula C17H18ClNO4S2 and a molecular weight of 399.92 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID7738966
Molecular FormulaC17H18ClNO4S2
Molecular Weight399.92 g/mol
Exact Mass399.04
IUPAC Name(4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCSc1ccc(COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO4S2/c1-24-15-6-2-13(3-7-15)12-23-17(20)10-11-19-25(21,22)16-8-4-14(18)5-9-16/h2-9,19H,10-12H2,1H3
InChIKeyFVTDZWAHXAYINL-UHFFFAOYSA-N
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)methyl 3-[(4-acetylphenyl)sulfonylamino]propanoate
CID 7725647
(4-chlorophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913012
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168546
(4-fluorophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982280
methyl 4-[3-[(4-acetylphenyl)sulfonylamino]propanoyloxymethyl]benzoate
CID 7725653
(4-phenylphenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913084
(4-methylsulfanylphenyl)methyl 4-[(2,4-difluorophenyl)sulfonylamino]butanoate
CID 8537284
[2-(diethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738869
(4-bromophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982279
(3-fluorophenyl)methyl 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 7806807
ethyl 4-[[2-[(4-chlorophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725585

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate (CID 7738966) is (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate is CSc1ccc(COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is FVTDZWAHXAYINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S2/c1-24-15-6-2-13(3-7-15)12-23-17(20)10-11-19-25(21,22)16-8-4-14(18)5-9-16/h2-9,19H,10-12H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate?
(4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 399.92 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 3-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7738966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).