methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate

C25H27NO5S — CID 24859766

IUPACmethyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(O)c1)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO5S/c1-19-11-13-24(14-12-19)32(29,30)26(17-20-7-4-3-5-8-20)18-22(25(28)31-2)15-21-9-6-10-23(27)16-21/h3-14,16,22,27H,15,17-18H2,1-2H3
InChIKeyZEIQBRMCNGYVKT-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.92
Rot. Bonds9

About methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate

methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate (PubChem CID 24859766) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate
PubChem CID24859766
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Namemethyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(O)c1)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO5S/c1-19-11-13-24(14-12-19)32(29,30)26(17-20-7-4-3-5-8-20)18-22(25(28)31-2)15-21-9-6-10-23(27)16-21/h3-14,16,22,27H,15,17-18H2,1-2H3
InChIKeyZEIQBRMCNGYVKT-UHFFFAOYSA-N
XLogP3.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
CID 101135511
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 3114020
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
CID 102598830
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 139041059
N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
CID 102047940
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 42704317
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide
CID 43871639
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 100789894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate (CID 24859766) is methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate is COC(=O)C(Cc1cccc(O)c1)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate?
The InChIKey is ZEIQBRMCNGYVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-19-11-13-24(14-12-19)32(29,30)26(17-20-7-4-3-5-8-20)18-22(25(28)31-2)15-21-9-6-10-23(27)16-21/h3-14,16,22,27H,15,17-18H2,1-2H3.
What are the key properties of methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate?
methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate has a molecular weight of 453.56 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]-3-(3-hydroxyphenyl)propanoate is sourced from PubChem (CID 24859766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).