methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate

C16H21Cl2NO4S — CID 3873159

IUPACmethyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CC1CCCCC1)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H21Cl2NO4S/c1-23-16(20)14(9-11-5-3-2-4-6-11)19-24(21,22)15-10-12(17)7-8-13(15)18/h7-8,10-11,14,19H,2-6,9H2,1H3
InChIKeyPUNJOBJJUGLTBG-UHFFFAOYSA-N
MW394.32 g/mol
LogP3.78
Rot. Bonds6

About methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate

methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate (PubChem CID 3873159) has the molecular formula C16H21Cl2NO4S and a molecular weight of 394.32 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate
PubChem CID3873159
Molecular FormulaC16H21Cl2NO4S
Molecular Weight394.32 g/mol
Exact Mass393.06
IUPAC Namemethyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(CC1CCCCC1)NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H21Cl2NO4S/c1-23-16(20)14(9-11-5-3-2-4-6-11)19-24(21,22)15-10-12(17)7-8-13(15)18/h7-8,10-11,14,19H,2-6,9H2,1H3
InChIKeyPUNJOBJJUGLTBG-UHFFFAOYSA-N
XLogP3.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate (CID 3873159) is methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate is COC(=O)C(CC1CCCCC1)NS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate?
The InChIKey is PUNJOBJJUGLTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO4S/c1-23-16(20)14(9-11-5-3-2-4-6-11)19-24(21,22)15-10-12(17)7-8-13(15)18/h7-8,10-11,14,19H,2-6,9H2,1H3.
What are the key properties of methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate?
methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate has a molecular weight of 394.32 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-[(2,5-dichlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3873159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).