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

C20H27NO4S — CID 7312748

IUPACmethyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)[C@@H](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/t14?,15?,16?,18-,20?/m1/s1
InChIKeyQUEHMCKEXYESLU-ZVQXUQNISA-N
MW377.51 g/mol
LogP3.03
Rot. Bonds5

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

methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7312748) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID7312748
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namemethyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCOC(=O)[C@@H](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/t14?,15?,16?,18-,20?/m1/s1
InChIKeyQUEHMCKEXYESLU-ZVQXUQNISA-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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Related Compounds

methyl 2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 3937055
methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
CID 7079957
(2S)-2-(1-adamantyl)-2-[(4-propan-2-ylphenyl)sulfonylamino]acetic acid
CID 7063115
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
(2R)-2-(1-adamantyl)-2-[(4-butylphenyl)sulfonylamino]acetate
CID 7970952
N-(4-methylphenyl)sulfonyladamantane-1-carboxamide
CID 159904270
methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
N-[(1S)-1-(1-adamantyl)ethyl]benzenesulfonamide
CID 40554657
N-[1-(1-adamantyl)ethyl]-4-tert-butylbenzenesulfonamide
CID 19681573
N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide
CID 35580422
methyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2S)-oxolan-2-yl]acetate
CID 101460059
methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 7065662

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate (CID 7312748) is methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is QUEHMCKEXYESLU-ZVQXUQNISA-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/t14?,15?,16?,18-,20?/m1/s1.
What are the key properties of methyl (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
methyl (2S)-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 (2S)-2-(1-adamantyl)-2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7312748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).