methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate

C20H27NO4S — CID 3937055

IUPACmethyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO4S/c1-13-3-5-17(6-4-13)26(23,24)21-18(19(22)25-2)20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16,18,21H,7-12H2,1-2H3
InChIKeyQUEHMCKEXYESLU-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.03
Rot. Bonds5

About methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate

methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 3937055) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID3937055
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namemethyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27NO4S/c1-13-3-5-17(6-4-13)26(23,24)21-18(19(22)25-2)20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16,18,21H,7-12H2,1-2H3
InChIKeyQUEHMCKEXYESLU-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate (CID 3937055) is methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate is COC(=O)C(NS(=O)(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is QUEHMCKEXYESLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-13-3-5-17(6-4-13)26(23,24)21-18(19(22)25-2)20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16,18,21H,7-12H2,1-2H3.
What are the key properties of methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 377.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3937055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).